REMARK Name = BDB044377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.064 -0.434 0.527 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.389 -0.783 0.399 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.180 -1.607 0.971 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.333 0.022 0.052 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.506 1.069 -0.581 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.782 -0.481 0.049 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 3.425 0.547 1.033 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 O LIG 1 2.577 1.702 1.162 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 1.934 1.714 0.423 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.779 1.051 0.532 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 S LIG 1 5.785 1.744 1.845 0.00 0.00 -0.028 S ATOM 12 O LIG 1 5.118 2.915 2.381 0.00 0.00 -0.174 OA ATOM 13 O LIG 1 6.184 0.665 2.728 0.00 0.00 -0.174 OA BRANCH 11 14 ATOM 14 C LIG 1 7.230 2.360 0.987 0.00 0.00 +0.169 C BRANCH 14 15 ATOM 15 C LIG 1 8.431 1.426 0.797 0.00 0.00 +0.004 C ATOM 16 C LIG 1 9.181 1.125 2.096 0.00 0.00 +0.009 C ATOM 17 C LIG 1 8.104 0.141 0.040 0.00 0.00 +0.009 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 3.551 -1.799 -0.200 0.00 0.00 +0.028 C BRANCH 18 20 ATOM 19 C LIG 1 3.770 -4.199 0.515 0.00 0.00 +0.007 C ATOM 20 C LIG 1 3.740 -2.747 1.005 0.00 0.00 -0.015 C ATOM 21 C LIG 1 5.027 -2.465 1.778 0.00 0.00 +0.007 C ENDBRANCH 18 20 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 -2.008 0.597 0.087 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -1.698 1.250 -0.629 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 -3.266 0.740 0.624 0.00 0.00 +0.234 C ATOM 25 O LIG 1 -3.675 0.030 1.539 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 -4.037 1.964 0.083 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 N LIG 1 -3.773 2.175 -1.346 0.00 0.00 -0.269 N ATOM 28 H LIG 1 -3.673 3.133 -1.659 0.00 0.00 +0.153 HD ATOM 29 C LIG 1 -4.196 1.352 -2.349 0.00 0.00 +0.401 C ATOM 30 O LIG 1 -4.193 1.721 -3.514 0.00 0.00 -0.226 OA BRANCH 29 31 ATOM 31 O LIG 1 -4.591 0.141 -1.898 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.052 -0.884 -2.813 0.00 0.00 +0.107 C ATOM 33 C LIG 1 -3.925 -1.322 -3.755 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -6.301 -0.432 -3.578 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -5.433 -2.071 -1.916 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 -5.528 1.917 0.457 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 -6.250 3.202 0.117 0.00 0.00 -0.045 A ATOM 38 C LIG 1 -6.154 4.314 0.965 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -6.792 5.511 0.637 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.530 5.608 -0.542 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.636 4.507 -1.390 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.999 3.309 -1.063 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 43 ATOM 43 C LIG 1 -1.432 -1.807 -0.049 0.00 0.00 +0.088 C BRANCH 43 44 ATOM 44 C LIG 1 -1.075 -2.933 0.862 0.00 0.00 +0.061 A ATOM 45 N LIG 1 0.185 -3.045 1.404 0.00 0.00 -0.241 NA ATOM 46 C LIG 1 0.150 -4.122 2.155 0.00 0.00 +0.196 A ATOM 47 N LIG 1 -1.075 -4.721 2.114 0.00 0.00 -0.351 N ATOM 48 H LIG 1 -1.345 -5.559 2.612 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 -1.868 -3.977 1.289 0.00 0.00 +0.107 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 19