REMARK Name = BDB043803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.369 0.266 -2.425 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.012 2.034 -1.251 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.008 3.018 -1.016 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.043 1.727 -2.059 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.696 2.660 -2.544 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.803 1.135 -0.389 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 3.289 1.574 -0.418 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.815 2.787 0.391 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.390 2.408 1.764 0.00 0.00 +0.003 C ATOM 10 C LIG 1 5.186 3.558 2.393 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.784 4.941 1.882 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.298 5.011 1.569 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.865 3.989 0.511 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 1.186 0.925 1.030 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 2.821 -1.898 0.657 0.00 0.00 -0.264 N ATOM 16 C LIG 1 1.577 -2.244 0.194 0.00 0.00 +0.403 C ATOM 17 O LIG 1 1.312 -3.087 -0.645 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 0.638 -1.465 0.807 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 1.302 -0.493 1.640 0.00 0.00 +0.225 C ATOM 20 C LIG 1 2.702 -1.044 1.797 0.00 0.00 +0.158 C BRANCH 15 21 ATOM 21 C LIG 1 4.050 -2.575 0.282 0.00 0.00 +0.111 C BRANCH 21 23 ATOM 22 C LIG 1 3.649 -4.700 1.627 0.00 0.00 +0.005 C ATOM 23 C LIG 1 4.584 -3.533 1.349 0.00 0.00 +0.016 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 14 19 BRANCH 14 24 ATOM 24 O LIG 1 -0.205 1.293 1.026 0.00 0.00 -0.386 OA ATOM 25 H LIG 1 -0.727 0.538 0.666 0.00 0.00 +0.210 HD ENDBRANCH 14 24 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 -1.835 0.186 -2.478 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -2.281 0.771 -3.177 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -2.551 -0.064 -1.324 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -2.002 -0.314 -0.251 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 -4.083 0.037 -1.480 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 N LIG 1 -4.703 -0.805 -0.467 0.00 0.00 -0.269 N ATOM 32 H LIG 1 -4.452 -0.610 0.495 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 -4.876 -2.136 -0.703 0.00 0.00 +0.401 C ATOM 34 O LIG 1 -4.853 -2.654 -1.807 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.043 -2.768 0.479 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.147 -4.214 0.534 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -3.869 -4.882 0.013 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -5.293 -4.539 2.029 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -6.396 -4.714 -0.201 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 -4.564 1.496 -1.427 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -4.425 2.174 -0.083 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -3.246 2.848 0.260 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -3.112 3.447 1.513 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -4.157 3.389 2.432 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.336 2.726 2.102 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -5.470 2.121 0.851 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 0.233 -0.087 -3.793 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 1.718 -0.209 -3.781 0.00 0.00 +0.038 A ATOM 49 N LIG 1 2.558 0.772 -4.247 0.00 0.00 -0.348 N ATOM 50 H LIG 1 2.288 1.662 -4.644 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 3.841 0.333 -4.075 0.00 0.00 +0.196 A ATOM 52 N LIG 1 3.873 -0.856 -3.521 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 2.559 -1.218 -3.362 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18