REMARK Name = BDB030348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.725 1.407 -1.163 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.717 2.173 -0.549 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -1.764 3.497 -0.773 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.666 1.596 0.297 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -3.546 2.417 0.892 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.680 0.216 0.557 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.687 -0.569 -0.080 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.723 0.024 -0.924 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.643 -2.043 0.156 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -2.071 -2.542 1.191 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -1.148 -2.833 -0.846 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -1.212 -3.833 -0.695 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -1.023 -2.511 -1.793 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.663 -0.401 1.363 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -3.345 -1.289 1.778 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.013 -0.119 1.645 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.603 -0.697 2.784 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -4.878 -1.526 3.552 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -6.923 -0.441 3.149 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -7.687 0.418 2.365 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -9.657 0.821 2.885 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -7.133 1.009 1.230 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.804 0.741 0.876 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.270 2.078 -2.084 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 3.699 1.265 -0.675 0.00 0.00 +0.175 A ATOM 26 C LIG 1 2.392 1.739 -0.759 0.00 0.00 +0.168 A ATOM 27 F LIG 1 1.815 2.313 0.307 0.00 0.00 -0.202 F ATOM 28 C LIG 1 1.695 1.601 -1.958 0.00 0.00 -0.003 A ATOM 29 C LIG 1 2.363 1.010 -3.037 0.00 0.00 +0.026 A ATOM 30 C LIG 1 3.672 0.576 -2.860 0.00 0.00 +0.113 A ATOM 31 N LIG 1 4.353 0.681 -1.698 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 4.394 1.266 0.567 0.00 0.00 -0.187 N ATOM 33 H LIG 1 4.112 2.070 1.131 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 4.051 -0.077 1.518 0.00 0.00 +0.110 S ATOM 35 O LIG 1 4.036 0.417 2.875 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 2.956 -0.838 0.967 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 5.466 -0.942 1.362 0.00 0.00 -0.177 NA ATOM 38 H LIG 1 6.226 -0.504 1.879 0.00 0.00 +0.149 HD BRANCH 37 40 ATOM 39 C LIG 1 6.775 -2.663 0.263 0.00 0.00 +0.022 C ATOM 40 C LIG 1 5.822 -1.498 0.054 0.00 0.00 +0.104 C ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 9