REMARK Name = BDB036504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.083 0.747 -1.469 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.460 0.993 -2.724 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.135 1.450 -2.766 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.493 1.635 -1.545 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.065 1.399 -0.311 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.033 1.722 0.610 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.072 2.126 -0.021 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.781 2.074 -1.372 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 2.396 0.946 -0.258 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 5.071 0.034 -0.338 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.390 0.317 -1.553 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.208 0.721 -3.896 0.00 0.00 -0.295 N ATOM 13 H LIG 1 4.205 0.704 -3.687 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 2.906 0.566 -5.200 0.00 0.00 +0.145 A ATOM 15 N LIG 1 3.839 0.633 -6.153 0.00 0.00 -0.159 NA ATOM 16 N LIG 1 3.172 0.413 -7.295 0.00 0.00 -0.283 N ATOM 17 H LIG 1 3.691 0.437 -8.166 0.00 0.00 +0.188 HD ATOM 18 C LIG 1 1.847 0.162 -7.109 0.00 0.00 +0.107 A ATOM 19 C LIG 1 1.645 0.241 -5.752 0.00 0.00 +0.064 A ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 20 ATOM 20 N LIG 1 0.156 1.619 1.988 0.00 0.00 -0.196 N ATOM 21 H LIG 1 0.967 1.166 2.394 0.00 0.00 +0.175 HD BRANCH 20 22 ATOM 22 S LIG 1 -1.107 1.810 3.062 0.00 0.00 +0.077 S ATOM 23 O LIG 1 -1.665 3.136 2.904 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 -0.606 1.385 4.356 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.306 0.609 2.546 0.00 0.00 +0.150 A ATOM 26 C LIG 1 -2.011 -0.758 2.616 0.00 0.00 +0.148 A ATOM 27 C LIG 1 -2.976 -1.680 2.196 0.00 0.00 +0.051 A ATOM 28 C LIG 1 -4.233 -1.248 1.743 0.00 0.00 -0.047 A ATOM 29 C LIG 1 -5.275 -2.250 1.337 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -4.523 0.120 1.720 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -3.561 1.049 2.112 0.00 0.00 +0.033 A BRANCH 26 32 ATOM 32 O LIG 1 -0.760 -1.140 3.019 0.00 0.00 -0.484 OA BRANCH 32 33 ATOM 33 C LIG 1 -0.700 -2.245 3.938 0.00 0.00 +0.301 C BRANCH 33 34 ATOM 34 C LIG 1 -1.332 -1.960 5.295 0.00 0.00 +0.378 C ATOM 35 F LIG 1 -0.772 -2.777 6.227 0.00 0.00 -0.206 F ATOM 36 F LIG 1 -2.653 -2.278 5.263 0.00 0.00 -0.206 F ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 6 20 TORSDOF 9