REMARK Name = BDB029227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.742 -2.206 -3.121 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -4.922 -2.089 -1.935 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -5.279 -1.114 -0.995 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -6.249 -0.373 -1.115 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -4.390 -1.080 0.147 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -4.324 -0.285 1.322 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -3.250 -0.758 2.059 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -2.672 -1.793 1.363 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -3.357 -1.991 0.196 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -3.031 -2.929 -0.725 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.837 -2.934 -1.746 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.144 0.831 1.754 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.328 1.935 0.914 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.106 3.026 1.331 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.739 2.992 2.581 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.545 1.891 3.424 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.285 1.810 4.982 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.748 0.819 3.015 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.204 4.186 0.408 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.071 4.076 -0.802 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.413 5.414 0.981 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.289 6.193 0.343 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.096 5.577 1.932 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.568 4.002 3.004 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.861 4.512 2.224 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.534 -2.577 1.806 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.230 -2.078 1.216 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -0.112 -2.297 -0.147 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.917 -2.723 -0.613 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 0.625 -1.573 1.941 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 0.979 -1.964 -0.992 0.00 0.00 +0.057 A ATOM 32 C LIG 1 0.923 -2.318 -2.341 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -0.416 -3.162 -3.024 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 1.992 -1.982 -3.152 0.00 0.00 +0.134 A ATOM 35 N LIG 1 3.097 -1.334 -2.720 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 3.169 -0.995 -1.416 0.00 0.00 +0.124 A ATOM 37 C LIG 1 2.115 -1.285 -0.543 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 4.282 -0.297 -0.948 0.00 0.00 -0.307 N ATOM 39 C LIG 1 5.362 -0.013 -1.920 0.00 0.00 +0.089 C ATOM 40 C LIG 1 6.173 1.199 -1.349 0.00 0.00 +0.107 C ATOM 41 N LIG 1 6.781 0.933 -0.016 0.00 0.00 -0.291 NA ATOM 42 C LIG 1 5.807 0.254 0.879 0.00 0.00 +0.107 C ATOM 43 C LIG 1 6.218 -1.293 -1.900 0.00 0.00 +0.025 C ATOM 44 C LIG 1 5.981 -1.891 -0.506 0.00 0.00 +0.025 C ATOM 45 C LIG 1 5.020 -0.904 0.183 0.00 0.00 +0.089 C BRANCH 41 46 ATOM 46 C LIG 1 7.311 2.167 0.618 0.00 0.00 +0.198 C BRANCH 46 47 ATOM 47 C LIG 1 8.391 2.970 -0.134 0.00 0.00 +0.402 C ATOM 48 F LIG 1 7.903 3.541 -1.259 0.00 0.00 -0.169 F ATOM 49 F LIG 1 8.860 3.971 0.649 0.00 0.00 -0.169 F ATOM 50 F LIG 1 9.447 2.201 -0.480 0.00 0.00 -0.169 F ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 9