REMARK Name = BDB008823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.921 -0.887 -0.275 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.695 -1.378 0.169 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.484 -2.744 0.251 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.775 -3.032 0.690 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.364 -1.871 0.893 0.00 0.00 +0.144 A ATOM 6 N LIG 1 1.402 -3.670 -0.055 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.564 -3.129 -0.442 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.484 -0.832 0.629 0.00 0.00 -0.315 N ATOM 9 N LIG 1 2.853 -1.812 -0.561 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.731 -1.716 1.391 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -3.718 -1.087 0.622 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -5.024 -0.924 1.116 0.00 0.00 +0.055 A ATOM 13 C LIG 1 -5.337 -1.433 2.385 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -4.365 -2.085 3.145 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -3.070 -2.229 2.647 0.00 0.00 +0.011 A BRANCH 12 16 ATOM 16 C LIG 1 -6.078 -0.251 0.272 0.00 0.00 +0.417 C ATOM 17 F LIG 1 -5.577 0.757 -0.495 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -6.684 -1.112 -0.590 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -7.077 0.309 1.009 0.00 0.00 -0.166 F ENDBRANCH 12 16 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 2.182 0.463 -0.420 0.00 0.00 -0.324 N ATOM 21 H LIG 1 1.371 0.994 -0.713 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 3.863 0.334 -2.286 0.00 0.00 +0.028 C ATOM 23 C LIG 1 3.428 0.997 -0.981 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 4.592 1.099 0.009 0.00 0.00 +0.009 C ATOM 25 C LIG 1 5.079 -0.077 0.907 0.00 0.00 +0.005 C ATOM 26 C LIG 1 5.436 0.988 1.967 0.00 0.00 +0.001 C ATOM 27 C LIG 1 4.335 1.869 1.337 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 3.686 -4.069 -0.796 0.00 0.00 +0.375 C ATOM 29 O LIG 1 4.803 -3.761 -1.179 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 3.361 -5.375 -0.655 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 4.174 -5.854 -0.915 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 -0.713 0.568 0.961 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -1.427 1.351 -0.120 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -1.304 1.067 -1.489 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.983 1.833 -2.442 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -2.797 2.905 -2.051 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -2.901 3.208 -0.688 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -2.222 2.443 0.264 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -3.515 3.738 -3.086 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -3.947 3.007 -4.151 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.718 4.714 -3.601 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.616 4.373 -2.597 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 10