REMARK Name = BDB044896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.093 -1.202 -1.680 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.274 -0.289 -0.985 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.261 0.167 -1.892 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.125 -0.939 -0.563 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.952 -1.266 0.611 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.198 0.277 0.000 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.543 1.519 0.668 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.674 1.542 2.208 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -1.883 2.735 2.776 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.988 2.818 4.297 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.441 2.867 4.755 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.238 1.689 4.204 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.135 1.595 2.682 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.547 0.661 -0.660 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.340 1.337 -1.913 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.905 2.188 -1.718 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.524 -0.521 -0.851 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.792 -0.003 -1.279 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.599 0.715 -1.912 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.115 -1.689 -1.765 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.908 -0.779 -4.050 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.777 -1.426 -3.250 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -4.410 -2.760 -3.916 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 1.237 -1.271 -1.089 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.408 -2.127 -0.561 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.894 -0.124 -0.719 0.00 0.00 +0.219 C ATOM 27 O LIG 1 1.475 1.002 -0.976 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.145 -0.368 0.109 0.00 0.00 +0.100 C BRANCH 28 29 ATOM 29 C LIG 1 4.130 0.788 -0.095 0.00 0.00 +0.179 C BRANCH 29 30 ATOM 30 S LIG 1 5.008 0.602 -1.650 0.00 0.00 -0.025 S ATOM 31 O LIG 1 4.037 0.585 -2.728 0.00 0.00 -0.174 OA ATOM 32 O LIG 1 5.912 -0.524 -1.486 0.00 0.00 -0.174 OA BRANCH 30 33 ATOM 33 C LIG 1 6.023 2.115 -1.835 0.00 0.00 +0.079 C ATOM 34 C LIG 1 6.874 1.961 -3.108 0.00 0.00 +0.035 C ATOM 35 C LIG 1 6.950 2.289 -0.625 0.00 0.00 +0.035 C ATOM 36 C LIG 1 5.121 3.348 -1.986 0.00 0.00 +0.035 C ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 37 ATOM 37 C LIG 1 2.698 -0.509 1.577 0.00 0.00 +0.049 C BRANCH 37 38 ATOM 38 C LIG 1 3.830 -0.783 2.539 0.00 0.00 -0.047 A ATOM 39 C LIG 1 4.629 -1.927 2.404 0.00 0.00 +0.003 A ATOM 40 C LIG 1 5.691 -2.157 3.280 0.00 0.00 +0.000 A ATOM 41 C LIG 1 5.959 -1.251 4.304 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.163 -0.118 4.457 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.101 0.114 3.582 0.00 0.00 +0.003 A ENDBRANCH 37 38 ENDBRANCH 28 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 44 ATOM 44 C LIG 1 -0.440 -2.457 -2.488 0.00 0.00 +0.087 C BRANCH 44 45 ATOM 45 C LIG 1 -0.418 -3.749 -1.722 0.00 0.00 +0.051 A ATOM 46 N LIG 1 0.454 -3.900 -0.647 0.00 0.00 -0.252 NA ATOM 47 C LIG 1 0.301 -5.095 -0.116 0.00 0.00 +0.156 A ATOM 48 S LIG 1 -0.834 -6.124 -0.887 0.00 0.00 -0.084 S ATOM 49 C LIG 1 -1.179 -4.872 -2.006 0.00 0.00 +0.070 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 19