REMARK Name = BDB029923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.177 2.527 0.342 0.00 0.00 +0.045 S ATOM 2 O LIG 1 0.895 1.838 -0.895 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 1.990 3.726 0.373 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 1.922 1.400 1.385 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 1.724 0.443 1.047 0.00 0.00 +0.171 HD BRANCH 4 6 ATOM 6 N LIG 1 3.441 1.595 1.510 0.00 0.00 -0.228 N ATOM 7 H LIG 1 3.753 2.570 1.480 0.00 0.00 +0.171 HD ATOM 8 C LIG 1 4.217 0.592 0.958 0.00 0.00 +0.262 C ATOM 9 O LIG 1 3.736 -0.500 0.658 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 5.657 0.873 0.720 0.00 0.00 +0.075 A ATOM 11 C LIG 1 6.252 2.089 1.054 0.00 0.00 +0.154 A ATOM 12 F LIG 1 5.521 3.071 1.608 0.00 0.00 -0.203 F ATOM 13 C LIG 1 7.609 2.297 0.815 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 8.347 3.797 1.232 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 8.383 1.292 0.236 0.00 0.00 +0.033 A ATOM 16 C LIG 1 7.808 0.062 -0.114 0.00 0.00 +0.004 A ATOM 17 C LIG 1 6.441 -0.137 0.135 0.00 0.00 +0.026 A BRANCH 16 18 ATOM 18 C LIG 1 8.640 -0.966 -0.720 0.00 0.00 +0.089 A ATOM 19 N LIG 1 10.000 -0.819 -0.891 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 10.407 -1.928 -1.466 0.00 0.00 +0.199 A ATOM 21 N LIG 1 9.368 -2.786 -1.674 0.00 0.00 -0.339 N ATOM 22 C LIG 1 9.462 -4.087 -2.286 0.00 0.00 +0.150 C ATOM 23 C LIG 1 8.231 -2.191 -1.204 0.00 0.00 +0.115 A ENDBRANCH 16 18 ENDBRANCH 8 10 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 -0.355 2.857 1.202 0.00 0.00 +0.191 C BRANCH 24 30 ATOM 25 N LIG 1 -4.705 -1.252 0.609 0.00 0.00 -0.295 N ATOM 26 H LIG 1 -5.206 -0.679 1.266 0.00 0.00 +0.151 HD ATOM 27 C LIG 1 -3.613 -0.681 0.013 0.00 0.00 +0.302 C ATOM 28 N LIG 1 -3.001 0.303 0.752 0.00 0.00 -0.285 N ATOM 29 C LIG 1 -1.783 0.936 0.267 0.00 0.00 +0.114 C ATOM 30 C LIG 1 -1.188 1.619 1.500 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -2.437 1.956 2.322 0.00 0.00 +0.026 C ATOM 32 C LIG 1 -3.335 0.750 2.094 0.00 0.00 +0.109 C ATOM 33 O LIG 1 -3.190 -1.039 -1.082 0.00 0.00 -0.253 OA BRANCH 25 34 ATOM 34 C LIG 1 -5.499 -2.243 -0.084 0.00 0.00 +0.141 C BRANCH 34 38 ATOM 35 C LIG 1 -9.012 -0.410 -1.819 0.00 0.00 +0.120 A ATOM 36 C LIG 1 -7.771 -0.308 -2.450 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -6.637 -0.905 -1.894 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -6.729 -1.620 -0.694 0.00 0.00 -0.030 A ATOM 39 C LIG 1 -7.974 -1.714 -0.059 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -9.110 -1.116 -0.620 0.00 0.00 +0.046 A BRANCH 35 42 ATOM 41 C LIG 1 -11.329 0.119 -1.882 0.00 0.00 +0.277 C ATOM 42 O LIG 1 -10.038 0.219 -2.469 0.00 0.00 -0.495 OA ENDBRANCH 35 42 ENDBRANCH 34 38 ENDBRANCH 25 34 ENDBRANCH 24 30 ENDBRANCH 1 24 TORSDOF 9