REMARK Name = BDB006533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.564 -4.802 1.461 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.308 -3.741 0.446 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.232 -2.742 0.009 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.587 -1.953 -0.945 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.234 -0.874 -1.574 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.558 -0.592 -1.220 0.00 0.00 +0.015 A ATOM 7 C LIG 1 3.220 -1.359 -0.260 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.696 -2.457 -1.087 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.570 -2.443 0.347 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.874 -3.545 -0.253 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.154 -4.307 -0.172 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.628 -1.077 0.133 0.00 0.00 +0.245 C ATOM 13 N LIG 1 5.028 0.241 0.061 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.317 0.953 -0.036 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 5.354 -1.981 0.529 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.349 0.653 0.511 0.00 0.00 +0.102 C ATOM 17 C LIG 1 7.435 0.245 -0.491 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.363 2.144 0.769 0.00 0.00 -0.009 A ATOM 19 C LIG 1 6.499 2.631 2.068 0.00 0.00 +0.117 A ATOM 20 N LIG 1 6.510 3.943 2.393 0.00 0.00 -0.243 NA ATOM 21 C LIG 1 6.378 4.815 1.374 0.00 0.00 +0.129 A ATOM 22 CL LIG 1 6.400 6.466 1.834 0.00 0.00 -0.062 Cl ATOM 23 C LIG 1 6.230 4.449 0.049 0.00 0.00 +0.040 A ATOM 24 C LIG 1 6.220 3.090 -0.256 0.00 0.00 +0.010 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -1.692 -1.943 -2.029 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -2.777 -1.130 -1.363 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -4.124 -1.401 -1.643 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -5.142 -0.641 -1.059 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -4.842 0.418 -0.191 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -3.494 0.694 0.079 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -2.474 -0.065 -0.503 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -5.913 1.210 0.432 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -6.159 2.562 0.120 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -7.140 3.294 0.807 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -7.913 2.680 1.790 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -7.703 1.338 2.095 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -6.712 0.613 1.427 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -5.405 3.289 -0.919 0.00 0.00 +0.337 C ATOM 39 O LIG 1 -4.890 4.384 -0.789 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -5.430 2.646 -2.099 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 -4.925 3.229 -2.702 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8