REMARK Name = BDB040000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.873 1.151 1.361 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.426 2.113 0.422 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.203 1.975 -0.266 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.431 0.855 0.026 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.896 0.437 -0.520 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.173 -0.816 0.177 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.142 -1.142 1.063 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.004 -2.083 1.824 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.867 -0.082 0.955 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.067 0.036 1.632 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.367 -1.556 -0.043 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.325 -1.107 -0.969 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.559 -1.764 -1.202 0.00 0.00 -0.032 A ATOM 14 C LIG 1 4.786 -2.937 -0.465 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.844 -3.422 0.441 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.647 -2.735 0.650 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.648 -1.163 -2.219 0.00 0.00 +0.080 C ATOM 18 C LIG 1 5.160 -0.653 -3.600 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.246 -1.345 -4.270 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.445 -2.165 -3.092 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.598 -0.173 -1.525 0.00 0.00 +0.248 C ATOM 22 F LIG 1 7.351 -0.883 -0.630 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 5.865 0.944 -0.856 0.00 0.00 +0.168 A ATOM 24 N LIG 1 5.790 1.159 0.497 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.416 0.409 1.553 0.00 0.00 +0.151 C ATOM 26 C LIG 1 4.960 2.225 0.666 0.00 0.00 +0.224 A ATOM 27 N LIG 1 4.542 2.646 -0.504 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 5.119 1.850 -1.462 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -0.738 3.016 -1.250 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.231 3.815 -0.730 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.732 3.848 -1.667 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.212 2.468 -2.380 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -4.203 1.329 2.070 0.00 0.00 +0.119 C BRANCH 33 40 ATOM 34 C LIG 1 -8.256 1.373 0.309 0.00 0.00 +0.039 C ATOM 35 C LIG 1 -7.043 0.923 -0.502 0.00 0.00 +0.129 C ATOM 36 O LIG 1 -7.058 -0.445 -0.906 0.00 0.00 -0.376 OA ATOM 37 C LIG 1 -7.422 -1.418 0.057 0.00 0.00 +0.161 C ATOM 38 C LIG 1 -6.690 -1.394 1.393 0.00 0.00 +0.043 C ATOM 39 C LIG 1 -5.307 -0.753 1.397 0.00 0.00 +0.087 C ATOM 40 N LIG 1 -5.383 0.713 1.436 0.00 0.00 -0.296 NA ATOM 41 C LIG 1 -5.682 1.299 0.120 0.00 0.00 +0.116 C ENDBRANCH 33 40 ENDBRANCH 1 33 TORSDOF 7