REMARK Name = BDB036566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.020 -0.430 0.794 0.00 0.00 +0.078 A ATOM 2 C LIG 1 3.427 -1.690 1.090 0.00 0.00 +0.142 A ATOM 3 C LIG 1 2.136 -1.782 1.637 0.00 0.00 +0.062 A ATOM 4 C LIG 1 1.432 -0.590 1.893 0.00 0.00 +0.068 A ATOM 5 C LIG 1 2.036 0.616 1.597 0.00 0.00 +0.171 A ATOM 6 O LIG 1 1.192 1.631 1.917 0.00 0.00 -0.353 OA ATOM 7 N LIG 1 0.016 1.111 2.427 0.00 0.00 -0.061 NA ATOM 8 C LIG 1 0.164 -0.216 2.414 0.00 0.00 +0.188 A ATOM 9 C LIG 1 3.310 0.751 1.054 0.00 0.00 +0.076 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 5.328 -0.432 0.239 0.00 0.00 -0.295 N ATOM 11 H LIG 1 5.649 -1.392 0.137 0.00 0.00 +0.154 HD BRANCH 10 16 ATOM 12 C LIG 1 8.007 1.510 -0.956 0.00 0.00 +0.038 A ATOM 13 N LIG 1 7.064 2.427 -0.587 0.00 0.00 -0.280 N ATOM 14 H LIG 1 7.118 3.439 -0.641 0.00 0.00 +0.189 HD ATOM 15 N LIG 1 5.943 1.882 -0.099 0.00 0.00 -0.158 NA ATOM 16 C LIG 1 6.156 0.565 -0.144 0.00 0.00 +0.145 A ATOM 17 C LIG 1 7.441 0.286 -0.676 0.00 0.00 +0.068 A BRANCH 12 19 ATOM 18 C LIG 1 9.260 2.061 -3.033 0.00 0.00 +0.010 C ATOM 19 C LIG 1 9.325 1.893 -1.523 0.00 0.00 +0.051 C ENDBRANCH 12 19 ENDBRANCH 10 16 ENDBRANCH 1 10 BRANCH 2 20 ATOM 20 O LIG 1 4.222 -2.778 0.791 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 3.711 -4.067 1.107 0.00 0.00 +0.277 C ENDBRANCH 2 20 BRANCH 8 22 ATOM 22 N LIG 1 -0.803 -1.117 2.833 0.00 0.00 -0.196 N ATOM 23 H LIG 1 -0.651 -2.116 2.750 0.00 0.00 +0.175 HD BRANCH 22 24 ATOM 24 S LIG 1 -2.274 -0.703 3.494 0.00 0.00 +0.074 S ATOM 25 O LIG 1 -2.082 0.229 4.583 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -2.960 -1.961 3.719 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.118 0.112 2.164 0.00 0.00 +0.112 A ATOM 28 C LIG 1 -3.688 -0.658 1.147 0.00 0.00 +0.075 A ATOM 29 C LIG 1 -4.384 -0.021 0.121 0.00 0.00 +0.130 A ATOM 30 C LIG 1 -4.487 1.374 0.095 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -3.928 2.134 1.124 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -3.250 1.504 2.168 0.00 0.00 +0.029 A BRANCH 29 33 ATOM 33 O LIG 1 -4.889 -0.821 -0.879 0.00 0.00 -0.456 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.183 -0.582 -1.283 0.00 0.00 +0.128 A ATOM 35 C LIG 1 -6.421 -0.540 -2.656 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -7.718 -0.334 -3.132 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -8.787 -0.195 -2.238 0.00 0.00 -0.050 A ATOM 38 C LIG 1 -10.175 0.059 -2.749 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -8.538 -0.248 -0.861 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -7.242 -0.455 -0.383 0.00 0.00 +0.046 A ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 8 22 TORSDOF 9