REMARK Name = BDB011763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.099 1.865 -0.386 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.527 0.778 0.341 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.784 1.071 1.572 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.959 -0.587 0.068 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.220 -1.330 -0.935 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.907 -0.977 -1.666 0.00 0.00 +0.059 A ATOM 7 C LIG 1 1.493 -1.853 -2.595 0.00 0.00 +0.045 A ATOM 8 C LIG 1 0.912 -3.086 -2.760 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -0.223 -3.455 -2.030 0.00 0.00 +0.022 A ATOM 10 CL LIG 1 1.628 -4.196 -3.904 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 1.596 0.259 -1.609 0.00 0.00 -0.263 N ATOM 12 C LIG 1 3.010 0.170 -1.613 0.00 0.00 +0.251 C ATOM 13 O LIG 1 3.582 1.201 -2.147 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -0.774 -2.570 -1.125 0.00 0.00 +0.027 A ATOM 15 C LIG 1 0.996 1.570 -1.526 0.00 0.00 +0.145 C ENDROOT BRANCH 12 16 ATOM 16 C LIG 1 3.886 -0.857 -1.125 0.00 0.00 +0.037 A ATOM 17 C LIG 1 3.560 -1.817 -0.191 0.00 0.00 +0.014 A ATOM 18 C LIG 1 4.500 -2.708 0.279 0.00 0.00 +0.012 A ATOM 19 C LIG 1 5.810 -2.705 -0.140 0.00 0.00 +0.017 A ATOM 20 C LIG 1 6.159 -1.748 -1.077 0.00 0.00 +0.012 A ATOM 21 C LIG 1 5.209 -0.866 -1.537 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 6.772 -3.669 0.378 0.00 0.00 +0.160 C ATOM 23 O LIG 1 6.380 -4.498 1.236 0.00 0.00 -0.292 OA ATOM 24 C LIG 1 8.180 -3.689 -0.082 0.00 0.00 +0.091 C ENDBRANCH 19 22 ENDBRANCH 12 16 BRANCH 1 26 ATOM 25 C LIG 1 0.907 3.842 1.341 0.00 0.00 +0.230 C ATOM 26 N LIG 1 0.510 2.870 0.492 0.00 0.00 -0.301 N ATOM 27 H LIG 1 1.745 2.276 0.631 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 2.016 4.043 1.934 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -0.099 4.959 1.721 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -0.460 5.657 0.405 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -0.408 6.947 3.013 0.00 0.00 +0.101 C ATOM 32 N LIG 1 0.463 5.884 2.634 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 1.323 6.297 2.212 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 4 34 ATOM 34 C LIG 1 -2.009 -1.155 0.805 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 -3.418 -1.137 0.454 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.228 -2.239 0.795 0.00 0.00 -0.009 A ATOM 37 C LIG 1 -5.594 -2.162 0.524 0.00 0.00 -0.003 A ATOM 38 C LIG 1 -6.402 -3.251 0.875 0.00 0.00 +0.026 A ATOM 39 C LIG 1 -5.912 -4.383 1.470 0.00 0.00 +0.016 A ATOM 40 C LIG 1 -4.573 -4.416 1.718 0.00 0.00 +0.002 A ATOM 41 BR LIG 1 -8.269 -3.169 0.511 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 -6.186 -1.065 -0.059 0.00 0.00 +0.013 A ATOM 43 C LIG 1 -5.361 -0.022 -0.371 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -3.722 -3.369 1.393 0.00 0.00 +0.009 A ATOM 45 C LIG 1 -3.993 -0.050 -0.121 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 -3.330 1.095 -0.508 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -3.965 2.192 -1.093 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8