REMARK Name = BDB036632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.297 -1.138 4.157 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.411 -0.261 4.655 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 4.280 0.703 2.729 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.734 0.049 1.550 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.996 -1.015 1.012 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.826 -1.369 1.676 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.348 -0.747 2.812 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.144 -1.444 3.100 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.925 -2.421 2.216 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.980 -2.372 1.323 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 3.087 0.317 3.365 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 4.666 2.464 4.302 0.00 0.00 +0.277 C ATOM 13 O LIG 1 5.106 1.713 3.176 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.932 0.518 0.949 0.00 0.00 -0.297 N ATOM 15 H LIG 1 6.432 1.124 1.603 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.320 0.435 -0.345 0.00 0.00 +0.119 A ATOM 17 N LIG 1 7.611 0.744 -0.696 0.00 0.00 -0.264 N ATOM 18 H LIG 1 8.367 1.019 -0.082 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 7.868 0.632 -2.011 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.690 0.263 -2.517 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.694 0.122 -1.531 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 6.439 0.018 -4.029 0.00 0.00 +0.040 C ATOM 23 C LIG 1 7.347 0.645 -5.059 0.00 0.00 +0.010 C ATOM 24 C LIG 1 5.951 1.174 -4.872 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -1.232 -1.797 4.349 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.880 -0.986 5.364 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.055 -3.218 4.558 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.058 -1.463 2.821 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.718 -2.466 2.111 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.330 -2.172 0.884 0.00 0.00 +0.053 A ATOM 31 C LIG 1 -3.268 -0.883 0.327 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -2.619 0.119 1.060 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -2.045 -0.160 2.308 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.939 -0.619 -1.025 0.00 0.00 +0.087 C ATOM 35 N LIG 1 -3.131 0.275 -1.863 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 -2.613 -0.346 -3.073 0.00 0.00 +0.105 C ATOM 37 C LIG 1 -3.474 1.685 -2.001 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -4.529 2.097 -3.042 0.00 0.00 +0.018 C ATOM 39 C LIG 1 -5.934 2.289 -2.464 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -6.835 1.061 -2.508 0.00 0.00 +0.166 C ATOM 41 F LIG 1 -7.286 0.922 -3.792 0.00 0.00 -0.246 F ATOM 42 C LIG 1 -6.215 -0.268 -2.111 0.00 0.00 +0.039 C ATOM 43 C LIG 1 -5.419 -0.238 -0.806 0.00 0.00 +0.026 C ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 -2.889 -3.719 2.630 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.110 -4.688 1.926 0.00 0.00 +0.277 C ENDBRANCH 29 44 BRANCH 33 46 ATOM 46 O LIG 1 -1.415 0.856 2.984 0.00 0.00 -0.493 OA ATOM 47 C LIG 1 -2.371 1.788 3.500 0.00 0.00 +0.277 C ENDBRANCH 33 46 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10