REMARK Name = BDB040267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.057 0.374 -1.471 0.00 0.00 -0.033 A ATOM 2 C LIG 1 -0.779 0.187 -0.889 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.334 0.992 -1.184 0.00 0.00 +0.037 A ATOM 4 C LIG 1 0.150 2.039 -2.094 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.096 2.272 -2.675 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -2.180 1.454 -2.363 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.605 0.764 -0.587 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.929 -0.239 0.333 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.254 -1.117 0.839 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.354 -0.084 0.652 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.134 -0.842 1.507 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.484 -0.495 1.644 0.00 0.00 -0.033 A ATOM 13 C LIG 1 5.999 0.603 0.912 0.00 0.00 +0.017 A ATOM 14 C LIG 1 5.191 1.364 0.045 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.855 0.994 -0.068 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.765 1.590 -0.898 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 5.743 2.523 -0.738 0.00 0.00 +0.418 C ATOM 18 F LIG 1 5.665 2.320 -2.082 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.055 3.675 -0.501 0.00 0.00 -0.166 F ATOM 20 F LIG 1 7.047 2.804 -0.472 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.389 -1.286 2.556 0.00 0.00 +0.113 C BRANCH 21 22 ATOM 22 N LIG 1 7.426 -1.972 1.796 0.00 0.00 -0.326 NA ATOM 23 H LIG 1 6.984 -2.621 1.146 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 7.980 -2.543 2.431 0.00 0.00 +0.119 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 C LIG 1 -3.332 -0.604 -1.096 0.00 0.00 +0.077 C ATOM 26 C LIG 1 -4.239 -0.997 -2.323 0.00 0.00 +0.093 C ATOM 27 C LIG 1 -3.400 -2.281 -2.482 0.00 0.00 +0.251 C ATOM 28 F LIG 1 -4.093 -3.397 -2.793 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -2.389 -2.195 -3.377 0.00 0.00 -0.206 F ATOM 30 C LIG 1 -2.985 -2.139 -1.005 0.00 0.00 +0.093 C BRANCH 25 31 ATOM 31 C LIG 1 -4.063 0.002 0.119 0.00 0.00 +0.317 C ATOM 32 F LIG 1 -3.138 0.183 1.111 0.00 0.00 -0.196 F ATOM 33 F LIG 1 -4.461 1.265 -0.228 0.00 0.00 -0.196 F BRANCH 31 36 ATOM 34 C LIG 1 -5.496 0.763 2.720 0.00 0.00 +0.152 C ATOM 35 N LIG 1 -5.847 -0.340 1.865 0.00 0.00 -0.316 N ATOM 36 C LIG 1 -5.235 -0.719 0.695 0.00 0.00 +0.203 A ATOM 37 N LIG 1 -5.874 -1.773 0.223 0.00 0.00 -0.128 NA ATOM 38 N LIG 1 -6.894 -2.086 1.086 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -6.866 -1.218 2.068 0.00 0.00 +0.225 A ENDBRANCH 31 36 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 7