REMARK Name = BDB036885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.737 -1.411 -1.105 0.00 0.00 +0.060 S ATOM 2 O LIG 1 -0.160 -2.471 -0.316 0.00 0.00 -0.153 OA ATOM 3 O LIG 1 -1.196 -1.653 -2.455 0.00 0.00 -0.153 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -2.196 -0.748 1.184 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -2.087 -0.677 -0.210 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -3.107 -0.072 -0.966 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -4.225 0.472 -0.334 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -4.338 0.409 1.050 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -3.331 -0.196 1.805 0.00 0.00 +0.021 A BRANCH 4 11 ATOM 10 N LIG 1 -0.371 -1.681 2.771 0.00 0.00 -0.191 NA ATOM 11 C LIG 1 -1.191 -1.308 2.039 0.00 0.00 +0.101 C ENDBRANCH 4 11 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 N LIG 1 0.360 -0.171 -1.222 0.00 0.00 -0.178 NA ATOM 13 H LIG 1 0.490 0.234 -2.149 0.00 0.00 +0.149 HD BRANCH 12 14 ATOM 14 C LIG 1 1.318 0.126 -0.157 0.00 0.00 +0.163 C ATOM 15 C LIG 1 1.591 1.630 -0.127 0.00 0.00 +0.238 C ATOM 16 O LIG 1 0.806 2.468 -0.569 0.00 0.00 -0.274 OA ATOM 17 N LIG 1 2.780 2.018 0.443 0.00 0.00 -0.255 N ATOM 18 H LIG 1 2.961 3.014 0.451 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 3.861 1.222 0.727 0.00 0.00 +0.219 C ATOM 20 O LIG 1 4.940 1.713 1.045 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 3.634 -0.269 0.662 0.00 0.00 +0.098 C ATOM 22 C LIG 1 2.622 -0.620 -0.417 0.00 0.00 +0.039 C ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 4