REMARK Name = BDB030546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.938 -0.553 0.895 0.00 0.00 +0.162 A ATOM 2 C LIG 1 1.044 0.515 0.838 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.452 1.796 0.851 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -0.328 0.251 0.835 0.00 0.00 +0.159 A ATOM 5 N LIG 1 -0.807 -1.008 0.862 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.117 -1.977 0.922 0.00 0.00 +0.225 A ATOM 7 N LIG 1 1.446 -1.811 0.952 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -1.223 1.344 0.731 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -0.899 2.091 1.344 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.637 1.029 0.915 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 -3.253 0.490 -0.395 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -4.250 -0.634 -0.066 0.00 0.00 +0.133 C ATOM 13 C LIG 1 -5.282 -0.787 -1.194 0.00 0.00 +0.117 C ATOM 14 N LIG 1 -6.105 0.416 -1.417 0.00 0.00 -0.278 NA ATOM 15 C LIG 1 -5.435 1.657 -0.989 0.00 0.00 +0.086 C ATOM 16 C LIG 1 -3.921 1.609 -1.217 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 -3.570 -1.873 0.133 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -2.655 -1.671 0.421 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 -7.490 0.289 -0.864 0.00 0.00 +0.247 C BRANCH 19 20 ATOM 20 C LIG 1 -8.266 -0.814 -1.621 0.00 0.00 +0.242 C ATOM 21 O LIG 1 -8.613 -0.749 -2.798 0.00 0.00 -0.273 OA ATOM 22 N LIG 1 -8.579 -1.939 -0.897 0.00 0.00 -0.327 N ATOM 23 H LIG 1 -8.996 -2.691 -1.435 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.058 -2.208 -0.073 0.00 0.00 +0.145 HD ENDBRANCH 19 20 BRANCH 19 25 ATOM 25 C LIG 1 -8.313 1.521 -0.951 0.00 0.00 +0.091 C ATOM 26 N LIG 1 -8.928 2.508 -0.941 0.00 0.00 -0.194 NA ENDBRANCH 19 25 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 27 ATOM 27 N LIG 1 3.334 -0.422 0.877 0.00 0.00 -0.309 N BRANCH 27 29 ATOM 28 C LIG 1 4.509 -2.599 0.784 0.00 0.00 +0.024 C ATOM 29 C LIG 1 4.052 -1.440 1.661 0.00 0.00 +0.103 C ENDBRANCH 27 29 BRANCH 27 30 ATOM 30 C LIG 1 3.944 0.903 0.730 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 C LIG 1 5.376 0.840 0.231 0.00 0.00 -0.030 A ATOM 32 C LIG 1 6.439 1.257 1.043 0.00 0.00 +0.006 A ATOM 33 C LIG 1 7.753 1.206 0.571 0.00 0.00 +0.013 A ATOM 34 C LIG 1 8.031 0.735 -0.721 0.00 0.00 +0.055 A ATOM 35 C LIG 1 6.965 0.332 -1.538 0.00 0.00 +0.013 A ATOM 36 C LIG 1 5.652 0.383 -1.065 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 9.449 0.701 -1.236 0.00 0.00 +0.417 C ATOM 38 F LIG 1 10.367 0.477 -0.254 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.813 1.872 -1.827 0.00 0.00 -0.166 F ATOM 40 F LIG 1 9.659 -0.270 -2.168 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 12