REMARK Name = BDB054957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.731 1.883 -0.401 0.00 0.00 +0.043 A ATOM 2 N LIG 1 -1.873 1.373 -1.022 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -1.663 0.815 -2.254 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -2.645 0.322 -2.943 0.00 0.00 -0.250 NA ATOM 5 C LIG 1 -3.833 0.717 -2.083 0.00 0.00 +0.165 C ATOM 6 S LIG 1 0.025 0.845 -2.680 0.00 0.00 -0.045 S ATOM 7 C LIG 1 -3.257 1.148 -0.665 0.00 0.00 +0.148 C ATOM 8 C LIG 1 0.368 1.671 -1.167 0.00 0.00 +0.097 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 1.752 2.099 -0.864 0.00 0.00 +0.255 C ATOM 10 N LIG 1 2.657 1.115 -0.483 0.00 0.00 -0.297 N ATOM 11 C LIG 1 4.034 1.512 -0.205 0.00 0.00 +0.109 C ATOM 12 C LIG 1 5.021 0.413 -0.583 0.00 0.00 +0.032 C ATOM 13 C LIG 1 4.732 -0.916 0.143 0.00 0.00 +0.078 C ATOM 14 C LIG 1 3.289 -0.976 0.678 0.00 0.00 +0.032 C ATOM 15 C LIG 1 2.314 -0.293 -0.273 0.00 0.00 +0.109 C ATOM 16 O LIG 1 2.039 3.293 -0.935 0.00 0.00 -0.269 OA BRANCH 13 17 ATOM 17 C LIG 1 5.750 -1.147 1.267 0.00 0.00 +0.218 C ATOM 18 N LIG 1 7.068 -1.429 0.908 0.00 0.00 -0.307 N ATOM 19 C LIG 1 8.008 -1.709 1.982 0.00 0.00 +0.131 C ATOM 20 C LIG 1 7.475 -1.885 -0.414 0.00 0.00 +0.131 C ATOM 21 O LIG 1 5.410 -1.056 2.448 0.00 0.00 -0.275 OA ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 5 22 ATOM 22 C LIG 1 -4.962 -0.293 -2.082 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -6.234 0.085 -1.619 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -7.284 -0.837 -1.586 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -7.072 -2.143 -2.020 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -8.364 -3.278 -1.976 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -5.822 -2.534 -2.491 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.772 -1.612 -2.523 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 7 29 ATOM 29 C LIG 1 -3.401 0.107 0.435 0.00 0.00 -0.022 A ATOM 30 C LIG 1 -2.719 -1.122 0.400 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.890 -2.065 1.416 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -3.747 -1.791 2.478 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -3.957 -2.951 3.730 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -4.438 -0.584 2.531 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -4.268 0.360 1.514 0.00 0.00 +0.007 A ENDBRANCH 7 29 BRANCH 1 37 ATOM 36 C LIG 1 -1.854 3.623 1.103 0.00 0.00 +0.014 C ATOM 37 C LIG 1 -0.711 2.623 0.921 0.00 0.00 +0.031 C ATOM 38 C LIG 1 -0.608 1.678 2.118 0.00 0.00 +0.014 C ENDBRANCH 1 37 TORSDOF 5