REMARK Name = BDB063957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.706 -3.730 2.424 0.00 0.00 -0.268 OA ATOM 2 C LIG 1 -1.262 -2.723 1.911 0.00 0.00 +0.269 C ATOM 3 C LIG 1 -1.960 -1.709 1.075 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -3.254 -1.830 0.749 0.00 0.00 +0.041 C ATOM 5 N LIG 1 -1.070 -0.717 0.724 0.00 0.00 -0.213 NA ATOM 6 C LIG 1 0.054 -1.075 1.268 0.00 0.00 +0.188 C ATOM 7 N LIG 1 0.003 -2.235 1.962 0.00 0.00 -0.253 N ATOM 8 H LIG 1 0.736 -2.667 2.493 0.00 0.00 +0.158 HD ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 -4.042 -0.903 -0.079 0.00 0.00 -0.022 A ATOM 10 C LIG 1 -3.848 0.487 -0.038 0.00 0.00 +0.025 A ATOM 11 C LIG 1 -4.664 1.312 -0.833 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -5.668 0.792 -1.651 0.00 0.00 +0.078 A ATOM 13 N LIG 1 -6.391 1.726 -2.375 0.00 0.00 -0.247 NA ATOM 14 C LIG 1 -5.939 2.929 -2.108 0.00 0.00 +0.157 A ATOM 15 C LIG 1 -5.866 -0.602 -1.671 0.00 0.00 +0.029 A ATOM 16 S LIG 1 -4.645 3.029 -0.992 0.00 0.00 -0.075 S ATOM 17 C LIG 1 -5.057 -1.431 -0.883 0.00 0.00 +0.010 A ENDBRANCH 4 9 BRANCH 6 18 ATOM 18 N LIG 1 1.192 -0.347 1.162 0.00 0.00 -0.312 N ATOM 19 H LIG 1 1.083 0.416 0.498 0.00 0.00 +0.149 HD BRANCH 18 20 ATOM 20 C LIG 1 2.523 -0.914 1.171 0.00 0.00 +0.143 C BRANCH 20 21 ATOM 21 C LIG 1 3.549 0.189 1.032 0.00 0.00 +0.012 A ATOM 22 C LIG 1 4.226 0.435 -0.180 0.00 0.00 +0.135 A ATOM 23 C LIG 1 5.156 1.479 -0.244 0.00 0.00 +0.046 A ATOM 24 C LIG 1 5.409 2.277 0.875 0.00 0.00 +0.004 A ATOM 25 C LIG 1 4.735 2.045 2.068 0.00 0.00 +0.001 A ATOM 26 C LIG 1 3.808 1.009 2.146 0.00 0.00 +0.009 A BRANCH 22 27 ATOM 27 O LIG 1 3.903 -0.391 -1.221 0.00 0.00 -0.405 OA BRANCH 27 28 ATOM 28 C LIG 1 4.536 -0.182 -2.473 0.00 0.00 +0.575 C ATOM 29 F LIG 1 5.872 -0.344 -2.374 0.00 0.00 -0.133 F ATOM 30 F LIG 1 4.067 -1.097 -3.349 0.00 0.00 -0.133 F ATOM 31 F LIG 1 4.261 1.046 -2.960 0.00 0.00 -0.133 F ENDBRANCH 27 28 ENDBRANCH 22 27 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 6 18 TORSDOF 6