REMARK Name = BDB037136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.261 0.623 -0.667 0.00 0.00 -0.181 N ATOM 2 H LIG 1 -0.937 0.330 0.254 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.368 1.121 -1.620 0.00 0.00 +0.266 C ATOM 4 O LIG 1 -0.719 1.631 -2.673 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.081 1.006 -1.302 0.00 0.00 +0.074 A ATOM 6 C LIG 1 1.565 0.447 -0.119 0.00 0.00 +0.150 A ATOM 7 F LIG 1 0.704 -0.018 0.802 0.00 0.00 -0.204 F ATOM 8 C LIG 1 2.943 0.363 0.132 0.00 0.00 +0.059 A ATOM 9 BR LIG 1 3.488 -0.396 1.789 0.00 0.00 -0.047 Br ATOM 10 C LIG 1 3.871 0.841 -0.810 0.00 0.00 -0.009 A ATOM 11 C LIG 1 3.377 1.405 -2.000 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.003 1.487 -2.242 0.00 0.00 +0.016 A BRANCH 10 13 ATOM 13 C LIG 1 5.370 0.762 -0.615 0.00 0.00 +0.179 C BRANCH 13 14 ATOM 14 N LIG 1 5.897 -0.577 -0.853 0.00 0.00 -0.267 N ATOM 15 N LIG 1 6.657 -1.172 0.089 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 6.986 -2.343 -0.460 0.00 0.00 +0.134 A ATOM 17 C LIG 1 6.471 -2.490 -1.759 0.00 0.00 +0.041 A ATOM 18 C LIG 1 5.784 -1.322 -1.995 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -2.921 0.721 -0.828 0.00 0.00 +0.082 S ATOM 20 O LIG 1 -3.277 -0.107 -1.959 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -3.312 2.114 -0.746 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -2.932 0.264 1.889 0.00 0.00 +0.150 A ATOM 23 C LIG 1 -3.533 -0.035 0.658 0.00 0.00 +0.191 A ATOM 24 C LIG 1 -4.628 -0.904 0.634 0.00 0.00 +0.150 A ATOM 25 C LIG 1 -5.063 -1.524 1.812 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -4.436 -1.251 3.025 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -3.369 -0.357 3.065 0.00 0.00 +0.048 A BRANCH 22 29 ATOM 28 C LIG 1 -2.217 2.353 2.556 0.00 0.00 +0.277 C ATOM 29 O LIG 1 -1.851 1.104 1.960 0.00 0.00 -0.493 OA ENDBRANCH 22 29 BRANCH 24 30 ATOM 30 O LIG 1 -5.288 -1.249 -0.512 0.00 0.00 -0.493 OA ATOM 31 C LIG 1 -6.373 -0.353 -0.764 0.00 0.00 +0.277 C ENDBRANCH 24 30 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 7