REMARK Name = BDB029952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.645 -1.121 -0.943 0.00 0.00 +0.262 C ATOM 2 N LIG 1 1.544 -1.912 -0.664 0.00 0.00 -0.228 N ATOM 3 H LIG 1 1.296 -2.149 0.300 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 2.759 -0.546 -2.024 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 5.857 -0.059 0.770 0.00 0.00 +0.004 A ATOM 6 C LIG 1 4.837 -0.233 -0.182 0.00 0.00 +0.026 A ATOM 7 C LIG 1 3.684 -0.979 0.111 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.557 -1.555 1.373 0.00 0.00 +0.154 A ATOM 9 F LIG 1 2.464 -2.269 1.687 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.562 -1.391 2.326 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 4.407 -2.106 3.886 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 5.707 -0.649 2.030 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 10.165 2.415 0.875 0.00 0.00 +0.150 C ATOM 14 N LIG 1 8.926 1.807 0.463 0.00 0.00 -0.339 N ATOM 15 C LIG 1 8.072 1.086 1.252 0.00 0.00 +0.115 A ATOM 16 C LIG 1 7.035 0.721 0.418 0.00 0.00 +0.089 A ATOM 17 N LIG 1 7.254 1.209 -0.850 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 8.396 1.856 -0.791 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 0.354 -1.752 -1.619 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 0.635 -1.166 -2.424 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -1.027 -1.064 -0.877 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.034 0.333 -1.246 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.002 -1.487 0.508 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.317 -1.936 -1.760 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -3.759 -1.497 -1.456 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -4.087 -0.065 -1.922 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -4.401 0.883 -0.765 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -5.555 0.376 0.115 0.00 0.00 +0.076 C ATOM 29 C LIG 1 -5.558 -1.152 0.276 0.00 0.00 +0.021 C ATOM 30 C LIG 1 -4.187 -1.762 -0.004 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 -6.826 0.812 -0.492 0.00 0.00 -0.192 NA ATOM 32 H LIG 1 -7.080 0.422 -1.401 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 S LIG 1 -8.161 1.093 0.480 0.00 0.00 +0.027 S ATOM 34 O LIG 1 -9.300 1.081 -0.411 0.00 0.00 -0.158 OA ATOM 35 O LIG 1 -8.087 0.222 1.629 0.00 0.00 -0.158 OA ATOM 36 C LIG 1 -7.880 2.773 0.997 0.00 0.00 +0.214 C ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 8