REMARK Name = BDB005047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.752 -1.862 0.096 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.366 -1.855 -0.753 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.425 -2.766 -0.589 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -1.376 -3.677 0.471 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -0.291 -3.674 1.344 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.756 -2.765 1.163 0.00 0.00 +0.023 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 1.749 -0.876 -0.082 0.00 0.00 -0.299 N ATOM 8 H LIG 1 1.679 -0.453 -1.002 0.00 0.00 +0.154 HD BRANCH 7 12 ATOM 9 C LIG 1 5.992 1.370 0.610 0.00 0.00 +0.063 A ATOM 10 C LIG 1 5.224 0.186 0.632 0.00 0.00 +0.088 A ATOM 11 C LIG 1 3.862 0.286 0.287 0.00 0.00 +0.041 A ATOM 12 C LIG 1 3.116 -0.913 0.305 0.00 0.00 +0.134 A ATOM 13 N LIG 1 3.661 -2.087 0.661 0.00 0.00 -0.220 NA ATOM 14 C LIG 1 4.952 -2.079 0.975 0.00 0.00 +0.223 A ATOM 15 C LIG 1 3.302 1.548 -0.044 0.00 0.00 +0.013 A ATOM 16 C LIG 1 4.075 2.700 -0.057 0.00 0.00 +0.002 A ATOM 17 N LIG 1 5.756 -1.010 0.971 0.00 0.00 -0.235 NA ATOM 18 C LIG 1 5.418 2.610 0.266 0.00 0.00 +0.015 A BRANCH 9 22 ATOM 19 N LIG 1 8.075 0.244 1.276 0.00 0.00 -0.325 N ATOM 20 H LIG 1 7.561 -0.631 1.312 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 9.055 0.263 1.517 0.00 0.00 +0.145 HD ATOM 22 C LIG 1 7.451 1.409 0.946 0.00 0.00 +0.244 C ATOM 23 O LIG 1 8.086 2.459 0.929 0.00 0.00 -0.270 OA ENDBRANCH 9 22 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 C LIG 1 -2.610 -2.720 -1.518 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 N LIG 1 -3.542 -1.691 -1.113 0.00 0.00 -0.307 N ATOM 26 H LIG 1 -3.974 -1.807 -0.207 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 -3.507 -0.431 -1.672 0.00 0.00 +0.244 C ATOM 28 O LIG 1 -2.763 -0.115 -2.594 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -4.414 0.584 -1.067 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -5.615 0.230 -0.441 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -6.437 1.220 0.109 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -6.079 2.575 0.029 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -4.876 2.922 -0.605 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -4.055 1.935 -1.156 0.00 0.00 +0.013 A BRANCH 32 35 ATOM 35 C LIG 1 -6.958 3.639 0.644 0.00 0.00 +0.417 C ATOM 36 F LIG 1 -6.846 4.849 0.030 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.666 3.854 1.956 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -8.283 3.322 0.603 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 7