REMARK Name = BDB052644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.906 0.574 0.795 0.00 0.00 +0.039 C ATOM 2 C LIG 1 0.033 0.758 1.739 0.00 0.00 +0.048 C ATOM 3 C LIG 1 1.403 1.218 1.430 0.00 0.00 +0.010 A ATOM 4 C LIG 1 2.090 1.262 2.648 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.410 1.656 2.752 0.00 0.00 +0.026 A ATOM 6 C LIG 1 4.068 2.015 1.574 0.00 0.00 +0.030 A ATOM 7 C LIG 1 3.392 1.959 0.338 0.00 0.00 +0.106 A ATOM 8 N LIG 1 1.258 0.874 3.689 0.00 0.00 -0.281 N ATOM 9 H LIG 1 1.512 0.835 4.665 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.043 1.578 0.256 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -0.011 0.557 3.236 0.00 0.00 +0.249 C ATOM 12 O LIG 1 -0.948 0.201 3.924 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 23 ATOM 13 C LIG 1 -3.214 -0.162 -0.051 0.00 0.00 -0.011 A ATOM 14 C LIG 1 -4.394 -0.586 0.631 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -5.701 -1.025 0.149 0.00 0.00 +0.165 C ATOM 16 C LIG 1 -6.697 -1.470 1.220 0.00 0.00 +0.080 C ATOM 17 C LIG 1 -6.500 -0.742 2.559 0.00 0.00 +0.014 C ATOM 18 C LIG 1 -5.061 -0.862 3.085 0.00 0.00 +0.054 C ATOM 19 O LIG 1 -5.971 -1.104 -1.047 0.00 0.00 -0.292 OA ATOM 20 C LIG 1 -4.125 -0.526 1.980 0.00 0.00 +0.027 A ATOM 21 N LIG 1 -2.836 -0.107 2.148 0.00 0.00 -0.358 N ATOM 22 H LIG 1 -2.381 0.006 3.050 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -2.251 0.122 0.923 0.00 0.00 +0.044 A BRANCH 13 24 ATOM 24 C LIG 1 -3.058 -0.060 -1.542 0.00 0.00 +0.049 C BRANCH 24 25 ATOM 25 C LIG 1 -2.697 -1.402 -2.171 0.00 0.00 +0.125 C BRANCH 25 27 ATOM 26 O LIG 1 -2.325 -0.236 -4.283 0.00 0.00 -0.251 OA ATOM 27 C LIG 1 -2.519 -1.262 -3.654 0.00 0.00 +0.305 C BRANCH 27 28 ATOM 28 O LIG 1 -2.538 -2.454 -4.283 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 -2.429 -2.226 -5.230 0.00 0.00 +0.295 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 1 23 BRANCH 7 30 ATOM 30 S LIG 1 4.243 2.468 -1.146 0.00 0.00 +0.061 S ATOM 31 O LIG 1 3.239 2.949 -2.071 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 5.350 3.307 -0.739 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 N LIG 1 4.877 1.023 -1.758 0.00 0.00 -0.172 NA ATOM 34 C LIG 1 3.910 0.025 -2.296 0.00 0.00 +0.137 C ATOM 35 C LIG 1 4.670 -1.037 -3.100 0.00 0.00 +0.177 C ATOM 36 O LIG 1 5.670 -1.677 -2.292 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 6.630 -0.712 -1.833 0.00 0.00 +0.177 C ATOM 38 C LIG 1 5.958 0.366 -0.973 0.00 0.00 +0.137 C ENDBRANCH 30 33 ENDBRANCH 7 30 TORSDOF 7