REMARK Name = BDB030032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.135 2.133 -0.087 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.519 2.589 -0.931 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 0.925 0.859 0.227 0.00 0.00 -0.228 N ATOM 4 H LIG 1 0.856 0.527 1.194 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.076 0.665 -0.515 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.303 1.320 -1.533 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.046 -0.359 -0.046 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.868 -1.082 1.133 0.00 0.00 +0.154 A ATOM 9 F LIG 1 1.793 -0.860 1.907 0.00 0.00 -0.203 F ATOM 10 C LIG 1 3.808 -2.034 1.522 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 3.591 -2.930 2.977 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.936 -2.271 0.737 0.00 0.00 +0.033 A ATOM 13 C LIG 1 5.142 -1.552 -0.449 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.187 -0.598 -0.832 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 6.334 -1.815 -1.242 0.00 0.00 +0.089 A ATOM 16 N LIG 1 7.240 -2.803 -0.923 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 8.176 -2.738 -1.843 0.00 0.00 +0.199 A ATOM 18 N LIG 1 7.913 -1.751 -2.745 0.00 0.00 -0.339 N ATOM 19 C LIG 1 8.724 -1.397 -3.881 0.00 0.00 +0.150 C ATOM 20 C LIG 1 6.740 -1.149 -2.379 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 0.098 3.256 1.193 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.962 4.348 0.800 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.314 2.527 2.425 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.597 3.828 1.121 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -4.276 1.112 1.085 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -2.907 1.663 0.648 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -2.623 2.814 1.615 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -4.009 3.439 1.770 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -4.946 2.241 1.881 0.00 0.00 +0.022 C BRANCH 25 32 ATOM 30 N LIG 1 -4.509 -1.730 0.268 0.00 0.00 -0.289 N ATOM 31 C LIG 1 -3.806 -1.304 1.382 0.00 0.00 +0.302 C ATOM 32 N LIG 1 -4.129 -0.085 1.908 0.00 0.00 -0.296 N ATOM 33 H LIG 1 -3.564 0.053 2.738 0.00 0.00 +0.151 HD ATOM 34 O LIG 1 -2.900 -1.945 1.911 0.00 0.00 -0.253 OA ATOM 35 C LIG 1 -3.980 -2.916 -0.389 0.00 0.00 +0.133 C BRANCH 30 37 ATOM 36 C LIG 1 -6.474 -1.208 -1.178 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -5.964 -1.558 0.212 0.00 0.00 +0.105 C ENDBRANCH 30 37 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8