REMARK Name = BDB017948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.612 0.620 0.579 0.00 0.00 +0.195 C ATOM 2 N LIG 1 1.824 -0.838 0.389 0.00 0.00 -0.254 N ATOM 3 C LIG 1 0.592 -1.484 0.298 0.00 0.00 +0.250 C ATOM 4 O LIG 1 0.374 -2.684 0.306 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.464 -0.476 0.227 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.828 -0.661 0.048 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.663 0.471 0.025 0.00 0.00 -0.010 A ATOM 8 C LIG 1 -2.052 1.745 0.186 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.676 1.886 0.378 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.151 3.104 0.549 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.122 0.766 0.398 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 2.345 1.441 -0.500 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.236 1.102 -1.871 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.895 1.850 -2.854 0.00 0.00 +0.020 A ATOM 15 C LIG 1 3.668 2.952 -2.484 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 4.490 3.865 -3.692 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 3.776 3.319 -1.143 0.00 0.00 +0.020 A ATOM 18 C LIG 1 3.114 2.573 -0.159 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 19 ATOM 19 O LIG 1 2.050 1.003 1.890 0.00 0.00 -0.348 OA BRANCH 19 21 ATOM 20 C LIG 1 1.957 1.105 4.270 0.00 0.00 +0.034 C ATOM 21 C LIG 1 1.273 0.594 3.013 0.00 0.00 +0.160 C ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 2 22 ATOM 22 C LIG 1 3.037 -1.583 0.818 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 C LIG 1 4.334 -0.775 0.823 0.00 0.00 -0.026 A ATOM 24 C LIG 1 4.915 -0.401 2.045 0.00 0.00 +0.007 A ATOM 25 C LIG 1 6.095 0.345 2.082 0.00 0.00 +0.020 A ATOM 26 C LIG 1 6.716 0.713 0.893 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 8.158 1.645 0.942 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 6.174 0.335 -0.331 0.00 0.00 +0.020 A ATOM 29 C LIG 1 4.992 -0.410 -0.365 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 30 ATOM 30 C LIG 1 3.248 -2.887 0.012 0.00 0.00 +0.147 C BRANCH 30 31 ATOM 31 C LIG 1 3.175 -4.080 0.924 0.00 0.00 +0.307 C ATOM 32 O LIG 1 4.162 -4.621 1.392 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 1.922 -4.499 1.201 0.00 0.00 -0.481 OA ATOM 34 H LIG 1 1.210 -3.952 0.775 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 22 30 ENDBRANCH 2 22 BRANCH 7 35 ATOM 35 C LIG 1 -4.191 0.373 -0.204 0.00 0.00 +0.124 C BRANCH 35 36 ATOM 36 C LIG 1 -4.506 0.527 -1.761 0.00 0.00 +0.148 C ATOM 37 C LIG 1 -4.089 -0.657 -2.646 0.00 0.00 +0.072 C ATOM 38 C LIG 1 -5.165 -1.718 -2.784 0.00 0.00 +0.163 C ATOM 39 O LIG 1 -6.388 -1.139 -3.224 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -6.908 -0.200 -2.301 0.00 0.00 +0.163 C ATOM 41 C LIG 1 -5.942 0.953 -2.114 0.00 0.00 +0.072 C ATOM 42 F LIG 1 -3.731 1.594 -2.190 0.00 0.00 -0.238 F ENDBRANCH 35 36 BRANCH 35 43 ATOM 43 C LIG 1 -4.810 -0.885 0.462 0.00 0.00 +0.039 C ATOM 44 C LIG 1 -4.654 -0.940 1.985 0.00 0.00 +0.007 C ENDBRANCH 35 43 BRANCH 35 45 ATOM 45 O LIG 1 -4.759 1.500 0.499 0.00 0.00 -0.381 OA ATOM 46 H LIG 1 -5.718 1.377 0.592 0.00 0.00 +0.211 HD ENDBRANCH 35 45 ENDBRANCH 7 35 TORSDOF 12