REMARK Name = BDB040023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.604 -1.274 -0.830 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.048 -0.197 -0.132 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.500 0.515 0.746 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.310 -0.002 -0.656 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.256 0.932 -0.275 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.493 0.919 -0.932 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.725 -0.026 -1.962 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.754 -0.975 -2.333 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.540 -0.940 -1.653 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.333 -1.808 -1.810 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.075 -1.876 0.558 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.793 -1.324 0.316 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.898 -1.836 -0.637 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.319 -2.934 -1.397 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.581 -3.496 -1.207 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.441 -2.974 -0.244 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.095 -1.264 1.687 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.459 -0.699 2.989 0.00 0.00 +0.177 C ATOM 19 O LIG 1 4.785 -1.905 3.722 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.674 -2.332 2.664 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.098 -0.344 0.979 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.368 0.567 0.263 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 7.438 2.358 0.245 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.667 1.592 1.441 0.00 0.00 -0.318 N ATOM 25 C LIG 1 7.108 0.390 1.797 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.650 0.013 2.939 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 8.536 0.978 3.345 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 8.546 1.914 2.429 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -3.003 -1.976 -3.429 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -4.277 -1.975 -3.904 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.197 -1.760 -4.506 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.749 -3.254 -3.030 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.566 1.924 -0.560 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 N LIG 1 -5.855 1.290 -0.258 0.00 0.00 -0.293 NA ATOM 35 C LIG 1 -6.941 2.269 -0.062 0.00 0.00 +0.082 C ATOM 36 C LIG 1 -7.992 1.503 0.753 0.00 0.00 +0.022 C ATOM 37 C LIG 1 -7.280 0.262 1.268 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -5.812 0.526 0.996 0.00 0.00 +0.085 C BRANCH 35 39 ATOM 39 C LIG 1 -7.530 2.829 -1.367 0.00 0.00 +0.174 C BRANCH 39 40 ATOM 40 O LIG 1 -8.556 3.780 -1.094 0.00 0.00 -0.393 OA ATOM 41 H LIG 1 -8.144 4.525 -0.625 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9