REMARK Name = BDB017852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.455 -0.898 1.254 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.148 -0.416 -0.029 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.827 -0.445 -0.443 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.261 -0.012 -1.726 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.104 -0.228 -1.669 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.519 -0.815 -0.396 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.918 0.423 -2.652 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.793 -0.939 0.347 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.067 -1.431 1.611 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.395 -1.410 2.054 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.169 -2.200 -0.583 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.511 -3.218 -1.308 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.095 -4.477 -1.476 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.342 -4.741 -0.920 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.061 -6.290 -1.127 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.011 -3.759 -0.196 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.428 -2.499 -0.028 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.455 -2.339 1.676 0.00 0.00 +0.049 C ATOM 19 C LIG 1 4.885 -0.922 1.799 0.00 0.00 +0.111 C BRANCH 19 20 ATOM 20 O LIG 1 4.828 -0.595 3.199 0.00 0.00 -0.382 OA ATOM 21 H LIG 1 4.710 0.377 3.213 0.00 0.00 +0.211 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 5.872 0.089 1.160 0.00 0.00 +0.195 C BRANCH 22 23 ATOM 23 O LIG 1 5.442 1.427 1.436 0.00 0.00 -0.392 OA ATOM 24 H LIG 1 6.088 2.023 1.017 0.00 0.00 +0.210 HD ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 6 25 ATOM 25 O LIG 1 -1.444 0.054 0.264 0.00 0.00 -0.347 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.966 1.327 0.687 0.00 0.00 +0.172 C BRANCH 26 27 ATOM 27 C LIG 1 -2.005 1.940 1.607 0.00 0.00 +0.017 C ATOM 28 C LIG 1 -1.512 2.692 2.831 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -2.152 1.342 2.995 0.00 0.00 +0.012 C BRANCH 27 30 ATOM 30 C LIG 1 -3.233 2.438 0.882 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 O LIG 1 -4.166 3.033 1.779 0.00 0.00 -0.394 OA ATOM 32 H LIG 1 -4.889 3.382 1.233 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 6 25 BRANCH 5 33 ATOM 33 C LIG 1 -0.967 -0.109 -2.829 0.00 0.00 +0.146 C BRANCH 33 34 ATOM 34 C LIG 1 -1.810 1.141 -2.837 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -3.199 1.064 -2.662 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -3.983 2.219 -2.708 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -3.379 3.458 -2.918 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 -4.345 4.881 -2.952 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -2.000 3.551 -3.087 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -1.217 2.395 -3.051 0.00 0.00 +0.006 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 12