REMARK Name = BDB028993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.072 -2.194 0.262 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.658 -1.520 1.299 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.730 -0.814 0.799 0.00 0.00 +0.091 A ATOM 4 C LIG 1 5.526 -0.034 1.724 0.00 0.00 +0.263 A ATOM 5 N LIG 1 5.051 -0.096 3.040 0.00 0.00 -0.302 N ATOM 6 C LIG 1 3.941 -0.853 3.388 0.00 0.00 +0.204 A ATOM 7 C LIG 1 5.769 0.652 4.048 0.00 0.00 +0.153 C ATOM 8 O LIG 1 6.519 0.605 1.388 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.796 -1.057 -0.601 0.00 0.00 +0.014 A ATOM 10 N LIG 1 3.216 -1.567 2.578 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.756 -1.922 -0.899 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.710 -0.547 -1.607 0.00 0.00 -0.012 A ATOM 13 C LIG 1 5.959 0.828 -1.703 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.856 1.326 -2.659 0.00 0.00 +0.081 A ATOM 15 C LIG 1 7.482 0.447 -3.549 0.00 0.00 +0.164 A ATOM 16 C LIG 1 7.230 -0.920 -3.447 0.00 0.00 +0.166 A ATOM 17 F LIG 1 7.827 -1.781 -4.285 0.00 0.00 -0.202 F ATOM 18 C LIG 1 6.354 -1.421 -2.488 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 7.096 2.789 -2.679 0.00 0.00 +0.245 C ATOM 20 O LIG 1 6.234 3.595 -2.361 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.349 3.198 -3.055 0.00 0.00 -0.325 N ATOM 22 H LIG 1 9.136 2.578 -2.887 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.529 4.181 -2.878 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.325 0.866 -4.545 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 8.226 1.831 -4.655 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.933 -3.085 0.383 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.380 -1.559 1.468 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.129 -1.524 2.164 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.614 -2.338 0.346 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.157 -2.490 -0.599 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -2.941 0.175 1.204 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -2.973 0.834 2.384 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -1.929 0.697 3.232 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -0.815 -0.078 2.970 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.438 -0.174 4.150 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -0.758 -0.760 1.754 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -1.834 -0.614 0.871 0.00 0.00 +0.068 A BRANCH 31 44 ATOM 38 C LIG 1 -8.045 0.377 -1.212 0.00 0.00 +0.106 C ATOM 39 N LIG 1 -6.590 0.443 -1.161 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 -5.897 -0.847 -0.881 0.00 0.00 +0.032 C ATOM 41 C LIG 1 -6.038 -1.757 -2.129 0.00 0.00 +0.029 C ATOM 42 C LIG 1 -6.511 -1.605 0.321 0.00 0.00 +0.029 C ATOM 43 C LIG 1 -4.353 -0.686 -0.652 0.00 0.00 +0.128 C ATOM 44 N LIG 1 -4.010 0.333 0.340 0.00 0.00 -0.312 N ATOM 45 C LIG 1 -5.026 1.324 0.688 0.00 0.00 +0.128 C ATOM 46 C LIG 1 -6.003 1.644 -0.494 0.00 0.00 +0.032 C ATOM 47 C LIG 1 -5.231 2.399 -1.603 0.00 0.00 +0.029 C ATOM 48 C LIG 1 -7.042 2.647 0.075 0.00 0.00 +0.029 C ENDBRANCH 31 44 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7