REMARK Name = BDB043487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.293 -0.595 -1.800 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.018 0.633 -1.204 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.395 0.574 -1.287 0.00 0.00 -0.304 N ATOM 4 H LIG 1 2.793 -0.339 -1.486 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.399 1.580 -0.723 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.303 1.523 -0.642 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 C LIG 1 3.392 1.220 0.865 0.00 0.00 +0.231 C ATOM 8 O LIG 1 2.397 1.011 1.565 0.00 0.00 -0.289 OA BRANCH 7 9 ATOM 9 C LIG 1 4.801 1.121 1.421 0.00 0.00 +0.381 C ATOM 10 F LIG 1 4.843 1.418 2.762 0.00 0.00 -0.187 F ATOM 11 F LIG 1 5.625 2.050 0.839 0.00 0.00 -0.187 F BRANCH 9 12 ATOM 12 C LIG 1 5.331 -0.302 1.166 0.00 0.00 +0.290 C ATOM 13 N LIG 1 5.942 -0.897 2.256 0.00 0.00 -0.310 N ATOM 14 H LIG 1 5.925 -0.395 3.141 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 5.231 -0.854 0.069 0.00 0.00 -0.269 OA BRANCH 13 16 ATOM 16 C LIG 1 6.438 -2.259 2.240 0.00 0.00 +0.107 C BRANCH 16 17 ATOM 17 C LIG 1 5.460 -3.279 2.857 0.00 0.00 +0.003 C ATOM 18 C LIG 1 5.204 -2.970 4.335 0.00 0.00 +0.009 C BRANCH 17 19 ATOM 19 C LIG 1 4.152 -3.378 2.049 0.00 0.00 +0.001 C ATOM 20 C LIG 1 3.259 -4.533 2.481 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 3.048 3.021 -0.877 0.00 0.00 +0.033 C BRANCH 21 22 ATOM 22 C LIG 1 3.480 3.544 -2.266 0.00 0.00 -0.009 C ATOM 23 C LIG 1 3.392 5.082 -2.279 0.00 0.00 +0.003 C ATOM 24 C LIG 1 3.775 5.671 -3.634 0.00 0.00 +0.000 C ATOM 25 C LIG 1 2.933 5.078 -4.757 0.00 0.00 +0.000 C ATOM 26 C LIG 1 3.021 3.557 -4.769 0.00 0.00 +0.000 C ATOM 27 C LIG 1 2.650 2.954 -3.416 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 -1.075 -0.631 -1.295 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -1.643 0.174 -1.525 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -1.374 -1.316 -0.139 0.00 0.00 +0.233 C ATOM 31 O LIG 1 -0.607 -2.116 0.397 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.745 -0.994 0.470 0.00 0.00 +0.167 C BRANCH 32 33 ATOM 33 N LIG 1 -3.212 -2.225 1.186 0.00 0.00 -0.168 NA ATOM 34 H LIG 1 -2.396 -2.685 1.613 0.00 0.00 +0.150 HD BRANCH 33 35 ATOM 35 S LIG 1 -3.952 -3.389 0.232 0.00 0.00 +0.098 S ATOM 36 O LIG 1 -3.680 -4.654 0.871 0.00 0.00 -0.141 OA ATOM 37 O LIG 1 -3.622 -3.141 -1.150 0.00 0.00 -0.141 OA BRANCH 35 38 ATOM 38 N LIG 1 -5.568 -3.014 0.484 0.00 0.00 -0.164 NA ATOM 39 C LIG 1 -6.063 -3.182 1.879 0.00 0.00 +0.125 C ATOM 40 C LIG 1 -7.598 -3.052 1.938 0.00 0.00 +0.098 C ATOM 41 N LIG 1 -8.108 -1.804 1.338 0.00 0.00 -0.313 NA ATOM 42 H LIG 1 -7.695 -1.017 1.842 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 -7.636 -1.740 -0.060 0.00 0.00 +0.098 C ATOM 44 C LIG 1 -6.102 -1.798 -0.178 0.00 0.00 +0.125 C ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C LIG 1 -2.571 0.166 1.463 0.00 0.00 +0.065 C BRANCH 45 46 ATOM 46 C LIG 1 -3.893 0.774 1.879 0.00 0.00 -0.045 A ATOM 47 C LIG 1 -4.483 1.784 1.108 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -5.723 2.315 1.469 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -6.381 1.844 2.604 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -5.797 0.846 3.383 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -4.559 0.314 3.022 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 52 ATOM 52 C LIG 1 0.358 -0.646 -3.337 0.00 0.00 +0.058 C BRANCH 52 54 ATOM 53 C LIG 1 -0.918 1.538 -3.834 0.00 0.00 +0.004 C ATOM 54 C LIG 1 -0.368 0.370 -4.188 0.00 0.00 -0.032 C ENDBRANCH 52 54 ENDBRANCH 1 52 TORSDOF 19