REMARK Name = BDB033686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.775 1.327 -1.913 0.00 0.00 +0.219 A ATOM 2 N LIG 1 -1.865 1.085 -1.176 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 -2.754 2.089 -1.040 0.00 0.00 +0.237 A ATOM 4 C LIG 1 -2.601 3.323 -1.626 0.00 0.00 +0.131 A ATOM 5 C LIG 1 -1.448 3.478 -2.354 0.00 0.00 +0.138 A ATOM 6 N LIG 1 -0.527 2.502 -2.504 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 0.111 0.277 -2.030 0.00 0.00 -0.310 N ATOM 8 H LIG 1 -0.108 -0.410 -1.318 0.00 0.00 +0.149 HD BRANCH 7 12 ATOM 9 N LIG 1 3.929 -0.664 -0.999 0.00 0.00 -0.176 NA ATOM 10 C LIG 1 3.698 -0.658 -2.468 0.00 0.00 +0.111 C ATOM 11 C LIG 1 2.207 -0.699 -2.764 0.00 0.00 +0.039 C ATOM 12 C LIG 1 1.521 0.578 -2.256 0.00 0.00 +0.076 C ATOM 13 C LIG 1 2.196 1.124 -0.988 0.00 0.00 +0.039 C ATOM 14 C LIG 1 2.884 0.024 -0.193 0.00 0.00 +0.111 C BRANCH 9 15 ATOM 15 S LIG 1 5.545 -0.337 -0.562 0.00 0.00 +0.064 S ATOM 16 O LIG 1 6.412 -1.164 -1.372 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 5.703 1.099 -0.485 0.00 0.00 -0.153 OA BRANCH 15 22 ATOM 18 C LIG 1 5.812 -3.165 3.822 0.00 0.00 +0.172 C ATOM 19 N LIG 1 5.890 -2.100 2.850 0.00 0.00 -0.273 N ATOM 20 N LIG 1 6.397 -0.905 3.216 0.00 0.00 -0.178 NA ATOM 21 C LIG 1 6.354 -0.184 2.089 0.00 0.00 +0.162 A ATOM 22 C LIG 1 5.793 -0.906 1.029 0.00 0.00 +0.143 A ATOM 23 C LIG 1 5.493 -2.147 1.547 0.00 0.00 +0.136 A ENDBRANCH 15 22 ENDBRANCH 9 15 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 C LIG 1 -3.549 4.375 -1.501 0.00 0.00 +0.106 C ATOM 25 N LIG 1 -4.309 5.248 -1.414 0.00 0.00 -0.191 NA ENDBRANCH 4 24 BRANCH 3 26 ATOM 26 O LIG 1 -3.909 1.862 -0.317 0.00 0.00 -0.469 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.936 0.676 0.498 0.00 0.00 +0.207 C ATOM 28 C LIG 1 -4.925 -0.360 -0.096 0.00 0.00 +0.105 C ATOM 29 C LIG 1 -4.590 -0.757 -1.536 0.00 0.00 +0.045 C ATOM 30 C LIG 1 -5.030 -1.619 0.787 0.00 0.00 +0.113 C ATOM 31 C LIG 1 -4.622 -1.362 2.229 0.00 0.00 +0.252 C ATOM 32 F LIG 1 -5.142 -2.324 3.029 0.00 0.00 -0.206 F ATOM 33 F LIG 1 -3.268 -1.485 2.328 0.00 0.00 -0.206 F ATOM 34 C LIG 1 -5.013 0.009 2.740 0.00 0.00 +0.079 C ATOM 35 C LIG 1 -4.398 1.129 1.899 0.00 0.00 +0.053 C BRANCH 28 36 ATOM 36 O LIG 1 -6.237 0.234 -0.133 0.00 0.00 -0.385 OA ATOM 37 H LIG 1 -6.162 1.067 -0.636 0.00 0.00 +0.210 HD ENDBRANCH 28 36 ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8