REMARK Name = BDB022262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.699 -3.185 -3.048 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.923 -2.019 -2.208 0.00 0.00 -0.311 N ATOM 3 C LIG 1 -1.902 -1.564 -1.322 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.141 -0.448 -0.499 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -1.157 -0.086 0.448 0.00 0.00 +0.035 A ATOM 6 C LIG 1 0.067 -0.763 0.558 0.00 0.00 +0.032 A ATOM 7 C LIG 1 0.303 -1.825 -0.309 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.421 0.309 -0.615 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -4.360 -0.210 -1.418 0.00 0.00 +0.093 A ATOM 10 C LIG 1 -0.670 -2.229 -1.228 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -4.170 -1.420 -2.243 0.00 0.00 +0.253 A ATOM 12 O LIG 1 -5.111 -1.812 -2.931 0.00 0.00 -0.268 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 1.012 -0.304 1.499 0.00 0.00 -0.313 N ATOM 14 H LIG 1 0.568 0.119 2.313 0.00 0.00 +0.152 HD BRANCH 13 15 ATOM 15 C LIG 1 2.419 -0.426 1.554 0.00 0.00 +0.054 A ATOM 16 C LIG 1 3.100 -0.475 2.783 0.00 0.00 +0.110 A ATOM 17 C LIG 1 4.479 -0.640 2.759 0.00 0.00 +0.149 A ATOM 18 CL LIG 1 5.446 -0.711 4.184 0.00 0.00 -0.061 Cl ATOM 19 N LIG 1 5.221 -0.759 1.638 0.00 0.00 -0.229 NA ATOM 20 C LIG 1 4.558 -0.711 0.462 0.00 0.00 +0.129 A ATOM 21 C LIG 1 3.178 -0.549 0.382 0.00 0.00 +0.057 A BRANCH 20 22 ATOM 22 C LIG 1 5.346 -0.855 -0.807 0.00 0.00 +0.265 C ATOM 23 N LIG 1 6.721 -0.932 -0.739 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.640 -0.730 -1.855 0.00 0.00 +0.122 C ATOM 25 C LIG 1 8.752 -0.689 -0.803 0.00 0.00 +0.128 C ATOM 26 C LIG 1 7.669 -0.446 0.254 0.00 0.00 +0.122 C ATOM 27 O LIG 1 4.750 -0.916 -1.882 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 9.746 0.415 -0.965 0.00 0.00 +0.396 C ATOM 29 F LIG 1 10.519 0.198 -2.052 0.00 0.00 -0.170 F ATOM 30 F LIG 1 10.554 0.482 0.116 0.00 0.00 -0.170 F ATOM 31 F LIG 1 9.144 1.616 -1.111 0.00 0.00 -0.170 F ENDBRANCH 25 28 ENDBRANCH 20 22 BRANCH 16 32 ATOM 32 C LIG 1 2.401 -0.360 4.023 0.00 0.00 +0.104 C ATOM 33 N LIG 1 1.793 -0.242 5.004 0.00 0.00 -0.191 NA ENDBRANCH 16 32 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 8 34 ATOM 34 N LIG 1 -3.532 1.494 0.112 0.00 0.00 -0.331 N ATOM 35 H LIG 1 -2.653 2.001 0.141 0.00 0.00 +0.147 HD BRANCH 34 36 ATOM 36 C LIG 1 -4.692 2.414 0.237 0.00 0.00 +0.086 C ATOM 37 C LIG 1 -4.845 3.204 -1.078 0.00 0.00 +0.039 C ATOM 38 C LIG 1 -4.342 3.428 1.350 0.00 0.00 +0.039 C BRANCH 36 39 ATOM 39 C LIG 1 -5.994 1.702 0.666 0.00 0.00 +0.151 A ATOM 40 N LIG 1 -7.083 1.815 -0.129 0.00 0.00 -0.238 NA ATOM 41 C LIG 1 -8.190 1.152 0.256 0.00 0.00 +0.114 A ATOM 42 C LIG 1 -8.263 0.394 1.399 0.00 0.00 +0.039 A ATOM 43 C LIG 1 -7.116 0.349 2.152 0.00 0.00 +0.114 A ATOM 44 N LIG 1 -5.982 0.991 1.818 0.00 0.00 -0.238 NA ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 8 34 TORSDOF 8