REMARK Name = BDB043149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.750 -0.513 2.766 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.113 -0.222 0.723 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.891 -0.858 1.926 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.364 -1.738 2.109 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.401 0.702 0.327 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.267 -0.830 -0.100 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -4.660 1.090 -0.702 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -3.727 0.163 -1.061 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -3.078 0.494 -1.761 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -5.319 1.060 0.325 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -4.701 2.050 -1.655 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -5.197 4.052 -0.315 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -5.593 3.187 -1.515 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -5.383 4.006 -2.799 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -7.060 2.747 -1.452 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -2.769 -2.112 -0.784 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -3.902 -3.040 -1.161 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -4.377 -3.987 -0.241 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -5.433 -4.836 -0.578 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.029 -4.742 -1.834 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.570 -3.797 -2.752 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.513 -2.948 -2.418 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.526 -1.088 2.111 0.00 0.00 +0.234 C ATOM 24 N LIG 1 1.420 -0.126 1.659 0.00 0.00 -0.308 N ATOM 25 H LIG 1 1.012 0.789 1.468 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.712 -2.298 1.972 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 2.562 -0.502 0.806 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 2.124 -0.470 -0.671 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 3.196 -0.912 -1.689 0.00 0.00 -0.009 C ATOM 30 C LIG 1 2.689 -0.706 -3.132 0.00 0.00 +0.003 C ATOM 31 C LIG 1 2.078 -1.973 -3.714 0.00 0.00 +0.000 C ATOM 32 C LIG 1 3.092 -3.116 -3.777 0.00 0.00 +0.000 C ATOM 33 C LIG 1 4.171 -3.032 -2.696 0.00 0.00 +0.000 C ATOM 34 C LIG 1 3.646 -2.365 -1.431 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 3.801 0.368 1.151 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 O LIG 1 4.040 0.270 2.565 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 3.162 0.264 2.991 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.678 1.852 0.775 0.00 0.00 +0.044 C BRANCH 38 39 ATOM 39 C LIG 1 4.968 2.608 1.111 0.00 0.00 +0.078 C BRANCH 39 40 ATOM 40 S LIG 1 4.829 4.349 0.574 0.00 0.00 -0.106 S BRANCH 40 41 ATOM 41 C LIG 1 6.451 4.951 1.030 0.00 0.00 +0.097 A ATOM 42 N LIG 1 7.322 4.088 1.602 0.00 0.00 -0.249 NA ATOM 43 C LIG 1 8.544 4.562 1.929 0.00 0.00 +0.112 A ATOM 44 C LIG 1 8.952 5.864 1.692 0.00 0.00 +0.020 A ATOM 45 C LIG 1 8.048 6.738 1.101 0.00 0.00 +0.004 A ATOM 46 C LIG 1 6.774 6.278 0.767 0.00 0.00 +0.035 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 47 ATOM 47 C LIG 1 -0.893 -1.027 4.213 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -1.436 -2.418 4.334 0.00 0.00 +0.038 A ATOM 49 N LIG 1 -0.786 -3.534 3.861 0.00 0.00 -0.348 N ATOM 50 H LIG 1 0.103 -3.544 3.364 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -1.583 -4.615 4.104 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -2.702 -4.263 4.700 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -2.616 -2.904 4.866 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19