REMARK Name = BDB005101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.733 2.197 0.155 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.524 1.716 -0.259 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.612 1.702 0.617 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.439 2.187 1.919 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.197 2.662 2.342 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.886 2.663 1.465 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.897 1.233 0.268 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -3.592 1.298 1.000 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -3.267 0.607 -0.909 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -2.526 0.275 -1.827 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.710 0.282 -1.029 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -5.086 -0.827 -1.774 0.00 0.00 +0.124 A ATOM 13 N LIG 1 -6.374 -1.221 -1.948 0.00 0.00 -0.250 NA ATOM 14 C LIG 1 -7.357 -0.465 -1.380 0.00 0.00 +0.144 A ATOM 15 C LIG 1 -7.056 0.674 -0.627 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -5.722 1.053 -0.456 0.00 0.00 +0.016 A BRANCH 14 17 ATOM 17 C LIG 1 -8.812 -0.894 -1.547 0.00 0.00 +0.434 C ATOM 18 F LIG 1 -9.696 0.112 -1.267 0.00 0.00 -0.164 F ATOM 19 F LIG 1 -9.121 -1.305 -2.809 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -9.157 -1.918 -0.716 0.00 0.00 -0.164 F ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 1.907 2.172 -0.799 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 2.452 0.823 -0.921 0.00 0.00 -0.324 N ATOM 23 H LIG 1 1.700 0.139 -0.905 0.00 0.00 +0.148 HD BRANCH 22 27 ATOM 24 C LIG 1 5.431 -2.531 0.914 0.00 0.00 +0.063 A ATOM 25 C LIG 1 4.935 -1.210 0.916 0.00 0.00 +0.088 A ATOM 26 C LIG 1 3.946 -0.883 -0.033 0.00 0.00 +0.041 A ATOM 27 C LIG 1 3.446 0.438 0.001 0.00 0.00 +0.130 A ATOM 28 N LIG 1 3.927 1.358 0.851 0.00 0.00 -0.220 NA ATOM 29 C LIG 1 4.868 0.956 1.701 0.00 0.00 +0.223 A ATOM 30 C LIG 1 3.507 -1.858 -0.965 0.00 0.00 +0.013 A ATOM 31 C LIG 1 4.012 -3.150 -0.954 0.00 0.00 +0.002 A ATOM 32 N LIG 1 5.383 -0.276 1.785 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 4.970 -3.487 -0.012 0.00 0.00 +0.015 A BRANCH 24 37 ATOM 34 N LIG 1 6.908 -2.169 2.848 0.00 0.00 -0.325 N ATOM 35 H LIG 1 7.660 -2.466 3.453 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 6.598 -1.202 2.864 0.00 0.00 +0.145 HD ATOM 37 C LIG 1 6.473 -3.018 1.873 0.00 0.00 +0.244 C ATOM 38 O LIG 1 6.937 -4.151 1.798 0.00 0.00 -0.270 OA ENDBRANCH 24 37 ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7