REMARK Name = BDB032005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.089 0.122 -0.952 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.814 1.188 -1.336 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.914 1.188 -2.353 0.00 0.00 +0.053 C ATOM 4 C LIG 1 0.536 2.502 -0.684 0.00 0.00 +0.259 A ATOM 5 O LIG 1 1.231 3.475 -0.976 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -0.501 2.545 0.243 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -0.704 3.801 0.961 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -1.329 1.451 0.537 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.041 0.261 -0.047 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.905 -0.914 0.303 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -2.319 -1.670 -0.771 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -1.974 -1.436 -1.695 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.242 -1.131 1.465 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -3.099 -2.854 -0.616 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -3.257 -3.825 -1.754 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -2.430 -4.199 -0.560 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -2.391 1.605 1.437 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -2.539 0.738 1.980 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -3.687 2.055 1.040 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -4.762 1.888 1.929 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -4.560 1.253 3.094 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.043 2.350 1.638 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -6.263 3.017 0.438 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -8.163 3.719 -0.022 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -5.212 3.222 -0.457 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -3.928 2.752 -0.151 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.318 -1.172 -1.403 0.00 0.00 -0.451 OA BRANCH 27 30 ATOM 28 C LIG 1 3.557 -2.190 0.120 0.00 0.00 +0.095 A ATOM 29 C LIG 1 2.274 -1.622 0.043 0.00 0.00 +0.194 A ATOM 30 C LIG 1 1.541 -1.765 -1.147 0.00 0.00 +0.172 A ATOM 31 C LIG 1 2.022 -2.578 -2.180 0.00 0.00 +0.050 A ATOM 32 C LIG 1 3.269 -3.185 -2.071 0.00 0.00 +0.006 A ATOM 33 C LIG 1 4.046 -2.971 -0.934 0.00 0.00 +0.028 A BRANCH 28 34 ATOM 34 N LIG 1 4.447 -1.882 1.205 0.00 0.00 -0.203 N ATOM 35 H LIG 1 5.091 -2.647 1.415 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 5.395 -0.494 1.003 0.00 0.00 +0.109 S ATOM 37 O LIG 1 6.267 -0.416 2.148 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 5.902 -0.461 -0.346 0.00 0.00 -0.138 OA BRANCH 36 40 ATOM 39 C LIG 1 4.624 2.034 0.757 0.00 0.00 +0.129 C ATOM 40 N LIG 1 4.226 0.688 1.194 0.00 0.00 -0.180 NA ATOM 41 H LIG 1 3.937 0.682 2.174 0.00 0.00 +0.149 HD ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 28 34 BRANCH 29 42 ATOM 42 O LIG 1 1.704 -0.902 1.057 0.00 0.00 -0.400 OA BRANCH 42 43 ATOM 43 C LIG 1 1.754 -1.497 2.347 0.00 0.00 +0.575 C ATOM 44 F LIG 1 1.885 -2.840 2.307 0.00 0.00 -0.133 F ATOM 45 F LIG 1 0.596 -1.213 2.985 0.00 0.00 -0.133 F ATOM 46 F LIG 1 2.755 -0.954 3.076 0.00 0.00 -0.133 F ENDBRANCH 42 43 ENDBRANCH 29 42 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 11