REMARK Name = BDB013404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.094 -2.826 -0.182 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.206 -2.426 -0.544 0.00 0.00 +0.009 A ATOM 3 C LIG 1 1.273 -2.435 0.374 0.00 0.00 -0.028 A ATOM 4 C LIG 1 1.042 -2.896 1.683 0.00 0.00 -0.046 A ATOM 5 C LIG 1 2.137 -2.923 2.715 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -0.238 -3.355 2.029 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.296 -3.310 1.115 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.220 -2.618 -1.198 0.00 0.00 +0.060 C BRANCH 8 15 ATOM 9 C LIG 1 -3.086 1.079 -0.444 0.00 0.00 +0.147 A ATOM 10 C LIG 1 -2.773 1.622 -1.694 0.00 0.00 +0.130 A ATOM 11 C LIG 1 -2.336 0.865 -2.772 0.00 0.00 +0.117 A ATOM 12 N LIG 1 -2.098 1.679 -3.846 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 -2.366 2.926 -3.485 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 -2.190 -0.522 -2.635 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -2.471 -1.115 -1.391 0.00 0.00 -0.034 A ATOM 16 N LIG 1 -2.781 2.893 -2.204 0.00 0.00 -0.243 N ATOM 17 C LIG 1 -3.153 4.111 -1.533 0.00 0.00 +0.175 C ATOM 18 C LIG 1 -2.918 -0.310 -0.322 0.00 0.00 +0.052 A BRANCH 9 20 ATOM 19 C LIG 1 -3.844 1.347 1.794 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -3.498 1.930 0.539 0.00 0.00 -0.493 OA ENDBRANCH 9 20 ENDBRANCH 8 15 BRANCH 8 21 ATOM 21 C LIG 1 -3.523 -3.372 -0.892 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 -4.448 -3.331 -2.075 0.00 0.00 +0.306 C ATOM 23 O LIG 1 -4.153 -3.564 -3.235 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -5.712 -3.018 -1.735 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 -6.199 -3.020 -2.587 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 2.613 -1.873 -0.069 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 2.812 -0.440 0.319 0.00 0.00 -0.169 NA ATOM 28 S LIG 1 4.430 0.050 0.158 0.00 0.00 +0.066 S ATOM 29 O LIG 1 4.633 0.416 -1.229 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 5.250 -0.975 0.773 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 4.656 1.498 1.125 0.00 0.00 +0.167 A ATOM 32 C LIG 1 3.633 2.332 1.531 0.00 0.00 +0.242 A ATOM 33 N LIG 1 3.851 3.410 2.328 0.00 0.00 -0.220 NA ATOM 34 C LIG 1 5.119 3.673 2.712 0.00 0.00 +0.115 A ATOM 35 C LIG 1 6.203 2.903 2.342 0.00 0.00 +0.022 A ATOM 36 O LIG 1 2.314 2.206 1.225 0.00 0.00 -0.471 OA ATOM 37 C LIG 1 2.069 1.946 -0.157 0.00 0.00 +0.188 C ATOM 38 C LIG 1 0.848 2.767 -0.567 0.00 0.00 +0.053 C ATOM 39 C LIG 1 5.965 1.793 1.539 0.00 0.00 +0.035 A ATOM 40 C LIG 1 1.780 0.452 -0.313 0.00 0.00 +0.154 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8