REMARK Name = BDB029982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.842 -3.728 0.511 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.512 -4.681 0.686 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.970 -2.692 -0.191 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.310 -3.462 0.756 0.00 0.00 -0.228 N ATOM 5 H LIG 1 2.566 -3.347 1.739 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.512 -2.467 -1.310 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.225 -0.772 -0.465 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.980 -1.347 -0.761 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.286 -2.111 0.195 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.851 -2.293 1.457 0.00 0.00 +0.154 A ATOM 11 F LIG 1 4.206 -3.014 2.389 0.00 0.00 -0.203 F ATOM 12 C LIG 1 6.087 -1.728 1.763 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 6.786 -1.958 3.321 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.771 -0.973 0.811 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 7.681 1.638 -4.556 0.00 0.00 +0.150 C ATOM 16 N LIG 1 7.605 1.080 -3.230 0.00 0.00 -0.339 N ATOM 17 C LIG 1 6.587 0.317 -2.729 0.00 0.00 +0.115 A ATOM 18 C LIG 1 6.964 0.020 -1.436 0.00 0.00 +0.089 A ATOM 19 N LIG 1 8.186 0.591 -1.156 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 8.543 1.222 -2.252 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.242 -2.558 1.103 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.333 -3.311 1.682 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.532 -1.621 1.890 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -0.771 -1.798 -0.431 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -1.893 -0.754 -0.316 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -1.479 0.502 0.467 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -2.679 1.419 0.686 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -3.784 0.746 1.523 0.00 0.00 +0.073 C ATOM 29 C LIG 1 -3.676 -0.789 1.516 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -3.244 -1.331 0.155 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 -5.103 1.171 1.061 0.00 0.00 -0.308 N ATOM 32 H LIG 1 -5.722 0.469 0.681 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -5.578 2.444 1.304 0.00 0.00 +0.246 C ATOM 34 O LIG 1 -4.944 3.297 1.914 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -6.940 2.754 0.807 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -7.651 3.782 1.416 0.00 0.00 +0.123 A ATOM 37 N LIG 1 -8.904 4.156 1.052 0.00 0.00 -0.263 NA ATOM 38 C LIG 1 -9.463 3.483 0.024 0.00 0.00 +0.111 A ATOM 39 C LIG 1 -8.829 2.457 -0.659 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -7.544 2.088 -0.262 0.00 0.00 +0.016 A ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8