REMARK Name = BDB044853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.109 -2.579 -2.151 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.252 -1.843 -2.186 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.806 -1.640 -0.938 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -0.171 -1.684 -0.146 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.859 -1.582 -3.220 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.080 -0.953 -0.723 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 C LIG 1 -2.090 -0.507 0.753 0.00 0.00 +0.231 C ATOM 8 O LIG 1 -1.146 -0.818 1.501 0.00 0.00 -0.289 OA BRANCH 7 9 ATOM 9 C LIG 1 -3.226 0.393 1.229 0.00 0.00 +0.381 C ATOM 10 F LIG 1 -3.298 0.391 2.606 0.00 0.00 -0.187 F ATOM 11 F LIG 1 -4.452 -0.087 0.848 0.00 0.00 -0.187 F BRANCH 9 12 ATOM 12 C LIG 1 -3.044 1.841 0.738 0.00 0.00 +0.290 C ATOM 13 N LIG 1 -3.709 2.786 1.513 0.00 0.00 -0.310 N ATOM 14 H LIG 1 -3.934 2.491 2.458 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -2.401 2.139 -0.267 0.00 0.00 -0.269 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.557 4.208 1.260 0.00 0.00 +0.107 C BRANCH 16 17 ATOM 17 C LIG 1 -4.782 5.013 1.736 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -4.831 5.080 3.267 0.00 0.00 +0.009 C BRANCH 17 19 ATOM 19 C LIG 1 -4.752 6.423 1.109 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -6.028 7.221 1.340 0.00 0.00 +0.004 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -3.276 -1.806 -1.183 0.00 0.00 +0.033 C BRANCH 21 22 ATOM 22 C LIG 1 -3.294 -3.299 -0.779 0.00 0.00 -0.009 C ATOM 23 C LIG 1 -4.444 -4.012 -1.531 0.00 0.00 +0.003 C ATOM 24 C LIG 1 -4.948 -5.285 -0.849 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -3.859 -5.953 -0.026 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -3.348 -5.030 1.081 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -3.410 -3.539 0.729 0.00 0.00 +0.003 C ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 1.876 -2.064 -0.995 0.00 0.00 -0.302 N ATOM 29 H LIG 1 2.053 -2.688 -0.211 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.615 -0.904 -1.108 0.00 0.00 +0.233 C ATOM 31 O LIG 1 2.642 -0.231 -2.136 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 3.401 -0.505 0.147 0.00 0.00 +0.167 C BRANCH 32 33 ATOM 33 N LIG 1 4.733 0.051 -0.241 0.00 0.00 -0.168 NA ATOM 34 H LIG 1 4.586 0.776 -0.960 0.00 0.00 +0.150 HD BRANCH 33 35 ATOM 35 S LIG 1 5.794 -1.067 -0.911 0.00 0.00 +0.098 S ATOM 36 O LIG 1 5.454 -2.377 -0.408 0.00 0.00 -0.141 OA ATOM 37 O LIG 1 5.898 -0.771 -2.317 0.00 0.00 -0.141 OA BRANCH 35 38 ATOM 38 N LIG 1 7.199 -0.546 -0.161 0.00 0.00 -0.162 NA ATOM 39 C LIG 1 7.777 0.741 -0.641 0.00 0.00 +0.138 C ATOM 40 C LIG 1 8.868 1.224 0.319 0.00 0.00 +0.177 C ATOM 41 O LIG 1 8.366 1.493 1.637 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 7.313 0.607 2.040 0.00 0.00 +0.177 C ATOM 43 C LIG 1 7.312 -0.742 1.309 0.00 0.00 +0.138 C ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 44 ATOM 44 C LIG 1 2.624 0.495 1.021 0.00 0.00 +0.065 C BRANCH 44 45 ATOM 45 C LIG 1 2.349 1.847 0.404 0.00 0.00 -0.045 A ATOM 46 C LIG 1 1.144 2.088 -0.269 0.00 0.00 +0.004 A ATOM 47 C LIG 1 0.890 3.331 -0.850 0.00 0.00 +0.000 A ATOM 48 C LIG 1 1.839 4.347 -0.771 0.00 0.00 +0.000 A ATOM 49 C LIG 1 3.046 4.120 -0.108 0.00 0.00 +0.000 A ATOM 50 C LIG 1 3.298 2.879 0.481 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 32 44 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 51 ATOM 51 C LIG 1 0.899 -4.099 -1.997 0.00 0.00 +0.058 C BRANCH 51 53 ATOM 52 C LIG 1 0.137 -4.472 -4.410 0.00 0.00 +0.004 C ATOM 53 C LIG 1 0.379 -4.898 -3.166 0.00 0.00 -0.032 C ENDBRANCH 51 53 ENDBRANCH 1 51 TORSDOF 19