REMARK Name = BDB036650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.476 -0.953 0.696 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.941 0.129 -0.097 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.555 0.217 -1.440 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.719 -0.785 -1.928 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.236 -1.848 -1.186 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.423 -2.557 -2.113 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.465 -1.996 -3.328 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.255 -0.871 -3.201 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.636 -1.944 0.160 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.527 -2.025 2.833 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.911 -0.931 2.006 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.800 1.078 0.520 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.791 0.929 1.531 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.676 1.943 -0.040 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.256 2.920 0.732 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.091 3.106 1.713 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.110 3.717 0.067 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.100 3.205 -1.163 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.228 2.107 -1.291 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.954 3.779 -2.322 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.425 4.021 -2.099 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.981 2.901 -2.992 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.354 -3.699 -1.956 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.853 -3.965 -2.804 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.287 -4.023 -0.599 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.384 -4.406 0.466 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.322 -4.948 -1.019 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.092 -2.483 -0.237 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.895 -1.902 -1.230 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.514 -0.666 -1.009 0.00 0.00 +0.053 A ATOM 31 C LIG 1 -3.374 -0.011 0.220 0.00 0.00 -0.024 A ATOM 32 C LIG 1 -2.601 -0.622 1.221 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -1.980 -1.860 1.008 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -3.011 -2.492 -2.462 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -4.351 -2.922 -2.716 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 -4.032 1.348 0.444 0.00 0.00 +0.084 C ATOM 37 C LIG 1 -2.944 2.433 0.476 0.00 0.00 +0.029 C BRANCH 36 38 ATOM 38 N LIG 1 -4.807 1.367 1.702 0.00 0.00 -0.290 NA ATOM 39 C LIG 1 -6.028 0.519 1.591 0.00 0.00 +0.123 C ATOM 40 C LIG 1 -6.805 1.630 2.331 0.00 0.00 +0.194 C ATOM 41 F LIG 1 -8.067 1.869 1.906 0.00 0.00 -0.243 F ATOM 42 C LIG 1 -5.702 2.555 1.770 0.00 0.00 +0.123 C ENDBRANCH 36 38 ENDBRANCH 31 36 BRANCH 33 43 ATOM 43 O LIG 1 -1.209 -2.407 1.994 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -1.901 -2.567 3.232 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 11