REMARK Name = BDB065001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.509 -2.729 2.503 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.191 -1.925 1.483 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.795 -0.637 1.206 0.00 0.00 +0.237 C ATOM 4 O LIG 1 0.208 -0.156 1.749 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.455 -2.545 1.104 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.386 -3.959 1.678 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.552 -3.759 2.938 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.762 -2.503 1.630 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.577 -1.508 1.762 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.752 -3.390 1.907 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.845 -4.600 1.707 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.039 -2.906 1.097 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 4.100 -0.451 -2.314 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.548 -0.123 -1.029 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.206 -0.912 0.073 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.415 -2.054 -0.087 0.00 0.00 -0.030 A ATOM 17 C LIG 1 2.952 -2.377 -1.367 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.292 -1.584 -2.469 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 3.821 2.765 -2.718 0.00 0.00 +0.067 C ATOM 20 C LIG 1 4.395 1.757 -3.650 0.00 0.00 +0.053 A ATOM 21 C LIG 1 4.480 0.382 -3.460 0.00 0.00 +0.042 A ATOM 22 S LIG 1 5.200 -0.338 -4.848 0.00 0.00 -0.075 S ATOM 23 C LIG 1 5.360 1.210 -5.559 0.00 0.00 +0.156 A ATOM 24 N LIG 1 4.907 2.220 -4.856 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -3.671 -4.467 1.984 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -3.547 -5.352 2.374 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -1.608 0.189 0.176 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -0.960 0.224 -1.247 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -0.849 -1.195 -1.841 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -1.859 1.054 -2.189 0.00 0.00 +0.013 C ATOM 31 C LIG 1 0.445 0.856 -1.250 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -1.710 1.534 0.757 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -0.824 2.000 0.919 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -2.738 1.849 1.617 0.00 0.00 +0.215 C ATOM 35 O LIG 1 -3.672 1.093 1.860 0.00 0.00 -0.276 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.631 3.231 2.230 0.00 0.00 +0.117 C BRANCH 36 37 ATOM 37 C LIG 1 -3.878 4.057 2.012 0.00 0.00 +0.066 C ATOM 38 C LIG 1 -4.985 4.005 3.052 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.115 5.228 2.961 0.00 0.00 +0.024 C BRANCH 37 40 ATOM 40 C LIG 1 -4.248 4.246 0.628 0.00 0.00 +0.070 C ATOM 41 N LIG 1 -4.523 4.413 -0.487 0.00 0.00 -0.196 NA ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 11