REMARK Name = BDB023489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.817 -0.137 0.750 0.00 0.00 -0.253 N ATOM 2 C LIG 1 0.061 0.556 -0.293 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -1.127 -0.343 -0.484 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.008 -1.463 0.326 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -1.952 -2.479 0.356 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.078 -2.372 -0.478 0.00 0.00 -0.013 A ATOM 7 C LIG 1 -3.197 -1.219 -1.299 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -2.224 -0.217 -1.302 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -2.375 0.856 -2.087 0.00 0.00 -0.205 F ATOM 10 C LIG 1 0.233 -1.342 1.100 0.00 0.00 +0.250 C ATOM 11 O LIG 1 0.586 -2.178 1.908 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 0.871 0.692 -1.598 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.393 -0.446 -2.251 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.143 -0.327 -3.425 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.380 0.930 -3.970 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 3.316 1.079 -5.404 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.868 2.069 -3.355 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.118 1.950 -2.180 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 -4.182 -3.427 -0.504 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.764 -4.810 0.013 0.00 0.00 +0.046 C ATOM 21 C LIG 1 -5.402 -2.933 0.280 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 -4.594 -3.615 -1.864 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -3.795 -3.824 -2.379 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 6 19 BRANCH 1 25 ATOM 24 C LIG 1 2.303 0.171 2.741 0.00 0.00 +0.035 C ATOM 25 C LIG 1 2.108 0.364 1.235 0.00 0.00 +0.125 C BRANCH 25 26 ATOM 26 C LIG 1 3.300 -0.203 0.469 0.00 0.00 +0.062 A ATOM 27 N LIG 1 3.397 -1.551 0.331 0.00 0.00 -0.257 NA ATOM 28 C LIG 1 4.451 -2.045 -0.360 0.00 0.00 +0.130 A ATOM 29 C LIG 1 5.428 -1.255 -0.942 0.00 0.00 +0.070 A ATOM 30 C LIG 1 5.321 0.126 -0.798 0.00 0.00 +0.022 A ATOM 31 C LIG 1 4.249 0.660 -0.082 0.00 0.00 +0.026 A BRANCH 29 32 ATOM 32 C LIG 1 6.505 -1.849 -1.666 0.00 0.00 +0.101 C ATOM 33 N LIG 1 7.380 -2.331 -2.256 0.00 0.00 -0.191 NA ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 O LIG 1 -0.283 1.860 0.184 0.00 0.00 -0.347 OA BRANCH 34 35 ATOM 35 C LIG 1 -1.150 1.935 1.316 0.00 0.00 +0.172 C BRANCH 35 36 ATOM 36 C LIG 1 -1.258 3.371 1.808 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -0.047 4.283 1.729 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -1.208 4.504 0.799 0.00 0.00 +0.012 C BRANCH 36 39 ATOM 39 C LIG 1 -2.188 3.528 2.985 0.00 0.00 +0.165 C BRANCH 39 40 ATOM 40 O LIG 1 -1.628 2.875 4.115 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 -0.796 3.335 4.321 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 11