REMARK Name = BDB038465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.707 -1.758 -0.613 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.360 -1.752 -0.565 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.697 -0.579 -0.697 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -1.367 0.621 -0.887 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -2.759 0.615 -0.975 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.430 -0.597 -0.848 0.00 0.00 +0.053 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.708 -0.646 -0.632 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.619 0.382 -0.822 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.451 1.555 -1.099 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.953 -0.207 -0.644 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.188 0.409 -0.723 0.00 0.00 +0.019 A ATOM 12 C LIG 1 5.331 -0.376 -0.514 0.00 0.00 -0.021 A ATOM 13 C LIG 1 5.188 -1.759 -0.246 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.921 -2.373 -0.168 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.807 -1.564 -0.373 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.353 -1.919 -0.360 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.770 -3.843 0.119 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.023 -4.080 1.231 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.954 -4.483 0.318 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.151 -4.505 -0.896 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.705 0.246 -0.605 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 6.787 1.443 0.168 0.00 0.00 -0.373 OA BRANCH 22 23 ATOM 23 C LIG 1 7.031 1.192 1.551 0.00 0.00 +0.188 C BRANCH 23 24 ATOM 24 C LIG 1 7.019 2.512 2.313 0.00 0.00 +0.184 C BRANCH 24 25 ATOM 25 O LIG 1 7.352 2.311 3.681 0.00 0.00 -0.393 OA ATOM 26 H LIG 1 8.303 2.114 3.722 0.00 0.00 +0.209 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 27 ATOM 27 C LIG 1 -3.500 1.858 -1.193 0.00 0.00 +0.079 A ATOM 28 N LIG 1 -3.341 2.660 -2.304 0.00 0.00 -0.266 N ATOM 29 C LIG 1 -2.479 2.431 -3.444 0.00 0.00 +0.173 C ATOM 30 N LIG 1 -4.114 3.765 -2.293 0.00 0.00 -0.179 NA ATOM 31 C LIG 1 -4.793 3.660 -1.151 0.00 0.00 +0.146 A ATOM 32 C LIG 1 -4.466 2.500 -0.428 0.00 0.00 +0.064 A BRANCH 32 33 ATOM 33 C LIG 1 -5.031 2.011 0.945 0.00 0.00 +0.167 A ATOM 34 N LIG 1 -5.964 2.618 1.748 0.00 0.00 -0.316 N ATOM 35 C LIG 1 -6.645 3.866 1.548 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -6.137 1.798 2.823 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -5.364 0.747 2.704 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -4.665 0.886 1.531 0.00 0.00 -0.129 NA ENDBRANCH 32 33 ENDBRANCH 5 27 BRANCH 1 39 ATOM 39 N LIG 1 -3.425 -2.963 -0.476 0.00 0.00 -0.329 N ATOM 40 H LIG 1 -4.165 -2.802 0.206 0.00 0.00 +0.147 HD BRANCH 39 42 ATOM 41 C LIG 1 -3.492 -5.346 -0.008 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -2.605 -4.116 -0.121 0.00 0.00 +0.099 C ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 11