REMARK Name = BDB029929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.848 -0.595 1.137 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.895 0.406 1.392 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -2.268 -1.142 0.938 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -2.329 -1.990 0.366 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -3.275 -0.194 0.906 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -3.083 0.960 1.289 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.604 -0.605 0.384 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -4.867 -1.894 -0.077 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -3.899 -2.826 -0.069 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -6.134 -2.227 -0.552 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -6.460 -3.821 -1.117 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -7.150 -1.273 -0.573 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -6.911 0.033 -0.119 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -5.632 0.355 0.359 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -7.992 1.006 -0.155 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -9.270 0.686 -0.560 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -9.961 1.799 -0.466 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -9.185 2.826 -0.018 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -9.624 4.180 0.200 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -7.923 2.341 0.187 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 0.147 -0.771 -0.245 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.204 0.526 -0.878 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.317 -1.951 -0.943 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.717 -1.109 0.543 0.00 0.00 +0.191 C BRANCH 24 30 ATOM 25 N LIG 1 6.573 0.459 0.661 0.00 0.00 -0.297 N ATOM 26 H LIG 1 5.821 1.081 0.403 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 6.633 -0.664 -0.129 0.00 0.00 +0.302 C ATOM 28 N LIG 1 5.384 -1.137 -0.536 0.00 0.00 -0.285 N ATOM 29 C LIG 1 4.210 -1.032 0.334 0.00 0.00 +0.114 C ATOM 30 C LIG 1 2.890 -1.133 -0.445 0.00 0.00 +0.029 C ATOM 31 C LIG 1 2.889 -2.394 -1.322 0.00 0.00 +0.008 C ATOM 32 C LIG 1 4.121 -2.427 -2.222 0.00 0.00 +0.019 C ATOM 33 C LIG 1 5.405 -2.304 -1.414 0.00 0.00 +0.109 C ATOM 34 O LIG 1 7.693 -1.188 -0.455 0.00 0.00 -0.253 OA BRANCH 25 36 ATOM 35 C LIG 1 8.419 1.958 0.022 0.00 0.00 +0.027 C ATOM 36 C LIG 1 7.791 1.110 1.127 0.00 0.00 +0.068 C ATOM 37 C LIG 1 7.479 1.967 2.350 0.00 0.00 +0.027 C ENDBRANCH 25 36 ENDBRANCH 24 30 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7