REMARK Name = BDB040115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.512 0.631 -0.646 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.561 1.439 -1.038 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.630 2.356 -1.836 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.737 0.988 -0.283 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.030 1.476 -0.327 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.988 0.869 0.497 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.608 -0.212 1.330 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.286 -0.696 1.362 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.359 -0.069 0.535 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.095 -0.353 0.344 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.187 -0.150 -1.079 0.00 0.00 -0.033 A ATOM 12 C LIG 1 2.836 -0.181 -0.651 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.853 0.717 -1.113 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.249 1.686 -2.035 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.571 1.759 -2.474 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.520 0.855 -2.002 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.270 -1.203 -0.542 0.00 0.00 +0.062 C ATOM 18 C LIG 1 6.301 -1.780 -1.554 0.00 0.00 +0.175 C ATOM 19 O LIG 1 6.110 -3.115 -1.008 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.819 -2.693 -0.490 0.00 0.00 +0.175 C BRANCH 17 21 ATOM 21 C LIG 1 5.866 -0.781 0.811 0.00 0.00 +0.161 C BRANCH 21 24 ATOM 22 C LIG 1 8.947 -1.186 1.264 0.00 0.00 +0.067 C ATOM 23 C LIG 1 8.266 0.079 0.918 0.00 0.00 +0.056 A ATOM 24 N LIG 1 6.915 0.222 0.720 0.00 0.00 -0.248 N ATOM 25 N LIG 1 6.598 1.501 0.458 0.00 0.00 -0.065 NA ATOM 26 N LIG 1 7.723 2.201 0.436 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 8.751 1.353 0.721 0.00 0.00 +0.159 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -1.886 -1.851 2.239 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -1.453 -2.920 1.515 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -2.883 -2.313 3.040 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.854 -1.531 3.069 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -5.424 1.346 0.487 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 N LIG 1 -6.283 0.338 -0.133 0.00 0.00 -0.307 NA ATOM 34 H LIG 1 -5.988 0.209 -1.101 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 -7.712 0.651 0.012 0.00 0.00 +0.017 C ATOM 36 C LIG 1 -8.493 -0.636 -0.389 0.00 0.00 +0.022 C ATOM 37 C LIG 1 -9.346 -0.436 0.882 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -8.166 0.366 1.471 0.00 0.00 +0.022 C ATOM 39 C LIG 1 -8.165 1.929 -0.669 0.00 0.00 +0.027 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8