REMARK Name = BDB005422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.718 0.687 -0.598 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.848 -0.125 0.149 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.355 -0.044 -0.483 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.728 -0.592 -0.410 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.307 0.007 -1.661 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.393 0.880 -2.319 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.535 1.546 -3.331 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.182 0.790 -1.542 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.073 1.284 -1.596 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.616 -0.311 -2.139 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.227 0.428 -3.165 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.513 0.112 -3.622 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.226 1.055 -4.874 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.207 -0.952 -3.061 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.439 -1.274 -3.482 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.628 -1.703 -2.050 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.343 -1.385 -1.594 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.484 -0.162 0.838 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.954 -1.129 1.745 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.654 -0.751 2.894 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.891 0.597 3.150 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.749 1.059 4.568 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.437 1.571 2.266 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.738 1.194 1.116 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.753 1.421 0.150 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.411 0.149 -0.087 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 4.108 -0.077 -0.344 0.00 0.00 +0.231 A ATOM 28 C LIG 1 3.134 0.907 -0.329 0.00 0.00 +0.097 A ATOM 29 C LIG 1 3.614 2.179 -0.097 0.00 0.00 +0.133 A ATOM 30 N LIG 1 4.908 2.465 0.161 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.436 2.986 0.559 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.090 1.615 0.414 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.704 -1.374 -0.617 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.790 -2.279 -0.794 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.188 -0.854 1.368 0.00 0.00 +0.083 C ATOM 36 C LIG 1 0.688 -0.143 2.624 0.00 0.00 +0.030 C ATOM 37 C LIG 1 0.764 -2.321 1.325 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6