REMARK Name = BDB044905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.744 -1.363 -1.903 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.926 -1.765 -0.712 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -3.359 -2.293 0.039 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.588 -2.035 -0.799 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.126 -2.864 -0.012 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.629 -0.530 -1.087 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -5.005 -0.872 -1.712 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -6.000 -1.755 -0.919 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.625 -1.025 0.286 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -8.050 -1.482 0.583 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -8.980 -1.205 -0.595 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -8.304 -1.387 -1.954 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -7.092 -2.307 -1.869 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.691 0.475 0.109 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.771 -0.240 1.345 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.915 -0.693 1.472 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.483 1.444 0.119 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -2.500 2.266 -1.048 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.197 2.936 -0.942 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -2.295 2.282 1.399 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -2.731 4.246 2.894 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -3.134 3.564 1.579 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -4.641 3.326 1.576 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.679 -1.566 -1.630 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.009 -2.518 -1.783 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.389 -0.724 -0.812 0.00 0.00 +0.219 C ATOM 27 O LIG 1 0.901 0.295 -0.333 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 2.834 -1.137 -0.581 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 3.640 0.108 -0.186 0.00 0.00 +0.198 C BRANCH 29 30 ATOM 30 S LIG 1 5.374 -0.075 -0.577 0.00 0.00 +0.032 S ATOM 31 O LIG 1 5.958 -1.064 0.302 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 5.492 -0.199 -2.014 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 N LIG 1 6.008 1.429 -0.139 0.00 0.00 -0.184 NA ATOM 34 C LIG 1 5.638 2.600 -0.954 0.00 0.00 +0.131 C BRANCH 33 35 ATOM 35 C LIG 1 6.175 1.725 1.311 0.00 0.00 +0.115 C BRANCH 35 36 ATOM 36 C LIG 1 7.622 1.491 1.746 0.00 0.00 +0.072 C BRANCH 36 37 ATOM 37 C LIG 1 8.556 2.527 1.176 0.00 0.00 +0.043 A ATOM 38 N LIG 1 8.527 3.761 1.739 0.00 0.00 -0.260 NA ATOM 39 C LIG 1 9.359 4.695 1.225 0.00 0.00 +0.111 A ATOM 40 C LIG 1 10.221 4.463 0.167 0.00 0.00 +0.020 A ATOM 41 C LIG 1 10.234 3.194 -0.402 0.00 0.00 +0.003 A ATOM 42 C LIG 1 9.391 2.211 0.105 0.00 0.00 +0.023 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 43 ATOM 43 C LIG 1 2.937 -2.325 0.396 0.00 0.00 +0.049 C BRANCH 43 44 ATOM 44 C LIG 1 2.708 -2.001 1.855 0.00 0.00 -0.047 A ATOM 45 C LIG 1 1.417 -1.766 2.346 0.00 0.00 +0.003 A ATOM 46 C LIG 1 1.216 -1.435 3.687 0.00 0.00 +0.000 A ATOM 47 C LIG 1 2.301 -1.349 4.556 0.00 0.00 +0.000 A ATOM 48 C LIG 1 3.587 -1.601 4.087 0.00 0.00 +0.000 A ATOM 49 C LIG 1 3.790 -1.925 2.744 0.00 0.00 +0.003 A ENDBRANCH 43 44 ENDBRANCH 28 43 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 50 ATOM 50 C LIG 1 -1.128 -1.909 -3.286 0.00 0.00 +0.087 C BRANCH 50 51 ATOM 51 C LIG 1 -0.982 -3.398 -3.417 0.00 0.00 +0.051 A ATOM 52 N LIG 1 0.222 -3.990 -3.054 0.00 0.00 -0.252 NA ATOM 53 C LIG 1 0.134 -5.294 -3.204 0.00 0.00 +0.156 A ATOM 54 S LIG 1 -1.353 -5.884 -3.818 0.00 0.00 -0.084 S ATOM 55 C LIG 1 -1.950 -4.279 -3.863 0.00 0.00 +0.070 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 22