REMARK Name = BDB009969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.510 -0.993 -0.787 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.145 -1.256 -0.830 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.332 -2.321 -1.573 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.688 -2.424 -1.486 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 2.079 -1.451 -0.685 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -0.443 -3.156 -2.279 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.745 -2.860 -2.172 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.985 -0.719 -0.250 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -2.299 -1.841 -1.473 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.468 -1.244 -0.273 0.00 0.00 +0.021 A ATOM 11 C LIG 1 4.156 -2.287 0.361 0.00 0.00 +0.057 A ATOM 12 C LIG 1 5.486 -2.134 0.763 0.00 0.00 +0.128 A ATOM 13 C LIG 1 6.133 -0.918 0.541 0.00 0.00 +0.046 A ATOM 14 C LIG 1 5.462 0.123 -0.106 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.139 -0.042 -0.519 0.00 0.00 +0.012 A BRANCH 12 16 ATOM 16 O LIG 1 6.028 -3.224 1.386 0.00 0.00 -0.434 OA BRANCH 16 17 ATOM 17 C LIG 1 7.444 -3.299 1.392 0.00 0.00 +0.541 C ATOM 18 F LIG 1 7.782 -4.542 1.819 0.00 0.00 -0.166 F ATOM 19 F LIG 1 7.931 -2.430 2.313 0.00 0.00 -0.166 F ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -2.048 0.080 -0.079 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -1.508 0.919 -0.263 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -3.759 1.792 0.090 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -3.497 0.309 -0.191 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -4.257 -0.613 0.773 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -4.066 -0.473 2.312 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.524 -0.959 2.459 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -5.777 -0.409 1.038 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 -2.686 -3.765 -2.923 0.00 0.00 +0.375 C ATOM 29 O LIG 1 -2.389 -4.731 -3.607 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 -3.989 -3.418 -2.789 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 -4.463 -4.091 -3.320 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 1.006 0.320 0.773 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.798 1.726 0.247 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.992 2.095 -1.092 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.780 3.413 -1.508 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.371 4.396 -0.596 0.00 0.00 +0.055 A ATOM 37 C LIG 1 0.196 4.036 0.746 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.408 2.719 1.161 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 0.165 5.823 -1.043 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -0.251 5.922 -2.337 0.00 0.00 -0.166 F ATOM 41 F LIG 1 1.306 6.560 -0.958 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.767 6.484 -0.302 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 11