REMARK Name = BDB021068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.486 1.915 0.140 0.00 0.00 +0.011 A ATOM 2 C LIG 1 -0.843 1.425 -0.007 0.00 0.00 +0.010 A ATOM 3 C LIG 1 -1.911 2.160 0.540 0.00 0.00 +0.072 A ATOM 4 N LIG 1 -3.190 1.762 0.450 0.00 0.00 -0.246 NA ATOM 5 C LIG 1 -3.486 0.599 -0.185 0.00 0.00 +0.087 A ATOM 6 C LIG 1 -2.523 -0.199 -0.781 0.00 0.00 +0.081 A ATOM 7 C LIG 1 -1.643 3.347 1.206 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.345 3.837 1.348 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -1.191 0.227 -0.671 0.00 0.00 +0.025 A ATOM 10 C LIG 1 0.718 3.123 0.814 0.00 0.00 +0.011 A ENDROOT BRANCH 1 22 ATOM 11 C LIG 1 4.855 -3.264 3.851 0.00 0.00 +0.129 C ATOM 12 N LIG 1 5.002 -2.109 2.998 0.00 0.00 -0.302 N ATOM 13 H LIG 1 5.878 -1.620 3.099 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 3.930 -1.265 2.829 0.00 0.00 +0.302 C ATOM 15 N LIG 1 4.174 -0.187 1.993 0.00 0.00 -0.278 N ATOM 16 C LIG 1 3.074 0.747 1.744 0.00 0.00 +0.164 C ATOM 17 C LIG 1 2.702 0.714 0.301 0.00 0.00 +0.064 A ATOM 18 N LIG 1 3.489 0.113 -0.654 0.00 0.00 -0.328 N ATOM 19 C LIG 1 2.868 0.231 -1.863 0.00 0.00 +0.114 A ATOM 20 N LIG 1 1.741 0.898 -1.748 0.00 0.00 -0.232 NA ATOM 21 C LIG 1 4.735 -0.569 -0.363 0.00 0.00 +0.142 C ATOM 22 C LIG 1 1.622 1.199 -0.410 0.00 0.00 +0.094 A ATOM 23 C LIG 1 5.259 -0.134 1.004 0.00 0.00 +0.131 C ATOM 24 O LIG 1 2.853 -1.466 3.380 0.00 0.00 -0.253 OA BRANCH 19 25 ATOM 25 C LIG 1 3.385 -0.335 -3.214 0.00 0.00 +0.055 C ATOM 26 C LIG 1 3.401 -1.826 -3.426 0.00 0.00 +0.012 C ATOM 27 C LIG 1 2.397 -0.979 -4.152 0.00 0.00 +0.012 C ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 5 28 ATOM 28 C LIG 1 -4.904 0.295 -0.186 0.00 0.00 +0.041 A ATOM 29 C LIG 1 -6.011 1.101 -0.565 0.00 0.00 +0.069 A ATOM 30 C LIG 1 -5.990 2.482 -1.108 0.00 0.00 +0.068 C ATOM 31 N LIG 1 -7.176 0.464 -0.382 0.00 0.00 -0.176 NA ATOM 32 N LIG 1 -6.818 -0.718 0.147 0.00 0.00 -0.274 N ATOM 33 C LIG 1 -7.840 -1.673 0.500 0.00 0.00 +0.172 C ATOM 34 C LIG 1 -5.471 -0.863 0.303 0.00 0.00 +0.118 A ENDBRANCH 5 28 BRANCH 6 35 ATOM 35 C LIG 1 -2.856 -1.455 -1.523 0.00 0.00 +0.419 C ATOM 36 F LIG 1 -3.198 -2.486 -0.698 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.812 -1.932 -2.264 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -3.880 -1.319 -2.410 0.00 0.00 -0.166 F ENDBRANCH 6 35 TORSDOF 4