REMARK Name = BDB039285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.753 -0.733 -0.676 0.00 0.00 +0.163 A ATOM 2 N LIG 1 1.919 0.157 -1.240 0.00 0.00 -0.228 NA ATOM 3 C LIG 1 0.625 0.168 -0.825 0.00 0.00 +0.086 A ATOM 4 C LIG 1 0.136 -0.695 0.150 0.00 0.00 +0.072 A ATOM 5 C LIG 1 1.085 -1.575 0.648 0.00 0.00 +0.138 A ATOM 6 N LIG 1 2.377 -1.622 0.260 0.00 0.00 -0.234 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.882 -0.826 -1.952 0.00 0.00 +0.158 A ATOM 8 C LIG 1 6.304 -1.904 -1.279 0.00 0.00 +0.166 A ATOM 9 F LIG 1 7.029 -3.002 -1.018 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.972 -1.876 -0.864 0.00 0.00 +0.056 A ATOM 11 C LIG 1 4.157 -0.756 -1.111 0.00 0.00 +0.057 A ATOM 12 C LIG 1 4.758 0.322 -1.782 0.00 0.00 +0.138 A ATOM 13 F LIG 1 4.069 1.446 -2.035 0.00 0.00 -0.205 F ATOM 14 C LIG 1 6.095 0.295 -2.200 0.00 0.00 +0.087 A BRANCH 7 16 ATOM 15 C LIG 1 8.807 0.103 -3.002 0.00 0.00 +0.277 C ATOM 16 O LIG 1 8.194 -0.975 -2.306 0.00 0.00 -0.492 OA ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 17 ATOM 17 N LIG 1 -1.199 -0.663 0.572 0.00 0.00 -0.325 N ATOM 18 C LIG 1 -1.986 -1.819 0.067 0.00 0.00 +0.129 C ATOM 19 C LIG 1 -3.455 -1.749 0.595 0.00 0.00 +0.064 C ATOM 20 C LIG 1 -3.432 -1.810 2.146 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -2.091 -1.405 2.769 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -1.384 -0.303 1.994 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 N LIG 1 -4.053 -0.451 0.191 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 -3.316 0.268 0.234 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -4.261 -0.501 -0.813 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 -4.284 -2.929 0.007 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 C LIG 1 -5.760 -2.946 0.438 0.00 0.00 +0.371 C ATOM 28 F LIG 1 -6.475 -2.017 -0.245 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -6.289 -4.149 0.070 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 -4.174 -2.916 -1.435 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -5.013 -3.274 -1.788 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 4 17 BRANCH 3 32 ATOM 32 C LIG 1 -0.254 1.218 -1.456 0.00 0.00 +0.182 C BRANCH 32 33 ATOM 33 N LIG 1 -0.387 2.378 -0.599 0.00 0.00 -0.309 N ATOM 34 C LIG 1 -1.551 2.872 -0.079 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -1.167 3.977 0.663 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -2.187 4.672 1.334 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -3.462 4.241 1.196 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -3.690 3.148 0.436 0.00 0.00 +0.225 A ATOM 39 N LIG 1 0.196 4.181 0.574 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -2.797 2.396 -0.240 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 0.630 3.207 -0.198 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -1.954 5.795 2.119 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -2.779 6.374 2.202 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -1.076 6.254 1.903 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 3 32 TORSDOF 10