REMARK Name = BDB029157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.977 -0.635 -1.768 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.468 -1.556 -0.879 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.597 -1.034 -0.298 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.300 -1.844 0.674 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.691 -3.088 0.914 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -2.527 -3.502 0.225 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -4.354 -3.962 1.873 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -5.330 -1.468 1.224 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.819 0.254 -0.863 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.907 -2.758 -0.657 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -2.803 0.464 -1.786 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.871 1.226 -0.620 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.570 1.797 -1.693 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.608 2.722 -1.478 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.937 3.075 -0.158 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.231 2.509 0.913 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.628 2.937 2.542 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.205 1.593 0.688 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -7.293 3.252 -2.698 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.961 2.904 -3.826 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.312 4.140 -2.526 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.645 4.377 -1.595 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.837 4.436 -3.338 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.950 3.967 0.105 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.009 4.057 1.077 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 -1.966 -4.901 0.544 0.00 0.00 +0.451 C ATOM 27 F LIG 1 -1.493 -4.978 1.817 0.00 0.00 -0.163 F ATOM 28 F LIG 1 -0.945 -5.280 -0.271 0.00 0.00 -0.163 F ATOM 29 F LIG 1 -2.917 -5.870 0.435 0.00 0.00 -0.163 F ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 -0.769 -0.799 -2.562 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.627 0.624 -1.177 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -0.079 1.312 -1.411 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.483 -0.648 -1.716 0.00 0.00 +0.237 C ATOM 34 O LIG 1 1.280 -1.575 -1.586 0.00 0.00 -0.274 OA BRANCH 31 40 ATOM 35 C LIG 1 3.733 0.840 0.912 0.00 0.00 +0.124 A ATOM 36 N LIG 1 3.716 2.148 1.249 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 2.700 2.919 0.802 0.00 0.00 +0.134 A ATOM 38 C LIG 1 1.669 2.453 0.010 0.00 0.00 +0.080 A ATOM 39 CL LIG 1 0.430 3.531 -0.508 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 1.673 1.106 -0.349 0.00 0.00 +0.057 A ATOM 41 C LIG 1 2.708 0.300 0.132 0.00 0.00 +0.068 A BRANCH 35 46 ATOM 42 C LIG 1 8.408 -0.319 -0.398 0.00 0.00 +0.105 C ATOM 43 N LIG 1 7.068 0.241 -0.446 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 6.002 -0.786 -0.556 0.00 0.00 +0.106 C ATOM 45 C LIG 1 5.240 -1.161 0.754 0.00 0.00 +0.089 C ATOM 46 N LIG 1 4.754 0.061 1.411 0.00 0.00 -0.307 N ATOM 47 C LIG 1 5.986 0.723 1.871 0.00 0.00 +0.089 C ATOM 48 C LIG 1 6.695 -0.448 2.571 0.00 0.00 +0.025 C ATOM 49 C LIG 1 6.203 -1.702 1.826 0.00 0.00 +0.025 C ATOM 50 C LIG 1 6.803 1.226 0.635 0.00 0.00 +0.106 C ENDBRANCH 35 46 ENDBRANCH 31 40 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 8