REMARK Name = BDB005321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.713 -1.240 -0.184 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.862 -0.327 -0.816 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.393 -0.673 -0.416 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.788 -0.223 -0.581 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -2.497 -1.299 0.186 0.00 0.00 -0.238 N ATOM 6 C LIG 1 -1.577 -2.235 0.774 0.00 0.00 +0.273 C ATOM 7 O LIG 1 -1.789 -3.217 1.466 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.275 -1.785 0.347 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.016 -2.162 0.477 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.878 -1.469 0.389 0.00 0.00 +0.127 A ATOM 11 N LIG 1 -4.913 -0.800 -0.239 0.00 0.00 -0.253 N ATOM 12 C LIG 1 -4.894 0.113 -1.355 0.00 0.00 +0.174 C ATOM 13 N LIG 1 -6.136 -1.132 0.227 0.00 0.00 -0.175 NA ATOM 14 C LIG 1 -5.902 -2.081 1.132 0.00 0.00 +0.062 A ATOM 15 C LIG 1 -7.023 -2.719 1.861 0.00 0.00 +0.067 C ATOM 16 C LIG 1 -4.524 -2.334 1.258 0.00 0.00 +0.068 A ENDBRANCH 5 10 BRANCH 4 17 ATOM 17 C LIG 1 -2.000 1.177 -0.033 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -2.051 1.433 1.349 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -2.214 2.735 1.830 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.318 3.796 0.936 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -2.511 5.400 1.527 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -2.261 3.568 -0.436 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.099 2.266 -0.918 0.00 0.00 +0.007 A ENDBRANCH 4 17 BRANCH 1 27 ATOM 24 C LIG 1 5.869 -1.338 -0.390 0.00 0.00 +0.321 A ATOM 25 N LIG 1 5.328 -0.394 0.396 0.00 0.00 -0.159 NA ATOM 26 C LIG 1 3.981 -0.386 0.466 0.00 0.00 +0.231 A ATOM 27 C LIG 1 3.165 -1.246 -0.246 0.00 0.00 +0.097 A ATOM 28 C LIG 1 3.840 -2.189 -0.991 0.00 0.00 +0.133 A ATOM 29 N LIG 1 5.183 -2.244 -1.100 0.00 0.00 -0.202 NA BRANCH 24 31 ATOM 30 C LIG 1 7.937 -0.525 0.326 0.00 0.00 +0.280 C ATOM 31 O LIG 1 7.236 -1.413 -0.533 0.00 0.00 -0.466 OA ENDBRANCH 24 31 BRANCH 26 32 ATOM 32 O LIG 1 3.366 0.550 1.280 0.00 0.00 -0.479 OA ATOM 33 C LIG 1 4.272 1.263 2.115 0.00 0.00 +0.279 C ENDBRANCH 26 32 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 1.170 0.733 -1.769 0.00 0.00 +0.083 C ATOM 35 C LIG 1 2.047 0.285 -2.939 0.00 0.00 +0.030 C ATOM 36 C LIG 1 1.711 1.998 -1.108 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 6