REMARK Name = BDB050200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.255 2.104 -0.001 0.00 0.00 +0.015 C ATOM 2 C LIG 1 -0.238 0.562 0.341 0.00 0.00 +0.020 C ATOM 3 C LIG 1 1.220 -0.045 0.180 0.00 0.00 +0.053 C ATOM 4 C LIG 1 1.935 0.205 -1.190 0.00 0.00 +0.127 C ATOM 5 C LIG 1 3.365 -0.333 -1.277 0.00 0.00 +0.013 A ATOM 6 C LIG 1 3.435 -1.267 -2.319 0.00 0.00 +0.039 A ATOM 7 C LIG 1 4.587 -1.949 -2.658 0.00 0.00 +0.024 A ATOM 8 C LIG 1 5.736 -1.678 -1.919 0.00 0.00 +0.003 A ATOM 9 C LIG 1 5.703 -0.736 -0.879 0.00 0.00 +0.016 A ATOM 10 N LIG 1 2.209 -1.397 -2.945 0.00 0.00 -0.284 N ATOM 11 H LIG 1 2.006 -2.004 -3.725 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 4.519 -0.055 -0.556 0.00 0.00 +0.025 A ATOM 13 BR LIG 1 4.599 1.224 0.836 0.00 0.00 -0.050 Br ATOM 14 C LIG 1 1.251 -0.585 -2.359 0.00 0.00 +0.238 C ATOM 15 O LIG 1 0.082 -0.539 -2.715 0.00 0.00 -0.274 OA ATOM 16 S LIG 1 1.955 1.980 -1.679 0.00 0.00 -0.139 S ATOM 17 C LIG 1 0.211 2.366 -1.443 0.00 0.00 +0.075 C ENDROOT BRANCH 3 18 ATOM 18 C LIG 1 1.304 -1.528 0.588 0.00 0.00 -0.042 A ATOM 19 C LIG 1 0.523 -2.520 -0.027 0.00 0.00 +0.005 A ATOM 20 C LIG 1 0.636 -3.860 0.353 0.00 0.00 +0.015 A ATOM 21 C LIG 1 1.531 -4.223 1.355 0.00 0.00 +0.018 A ATOM 22 BR LIG 1 1.686 -6.035 1.866 0.00 0.00 -0.050 Br ATOM 23 C LIG 1 2.311 -3.257 1.984 0.00 0.00 +0.015 A ATOM 24 C LIG 1 2.196 -1.918 1.603 0.00 0.00 +0.005 A ENDBRANCH 3 18 BRANCH 1 25 ATOM 25 C LIG 1 -1.640 2.772 0.180 0.00 0.00 +0.125 C BRANCH 25 26 ATOM 26 C LIG 1 -1.628 4.253 -0.127 0.00 0.00 +0.307 C ATOM 27 O LIG 1 -0.835 5.047 0.361 0.00 0.00 -0.251 OA BRANCH 26 29 ATOM 28 C LIG 1 -2.666 5.951 -1.355 0.00 0.00 +0.280 C ATOM 29 O LIG 1 -2.613 4.566 -1.010 0.00 0.00 -0.468 OA ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 2 30 ATOM 30 C LIG 1 -0.735 0.278 1.796 0.00 0.00 +0.106 C BRANCH 30 31 ATOM 31 N LIG 1 -2.153 0.563 2.001 0.00 0.00 -0.343 N ATOM 32 H LIG 1 -2.322 1.073 2.867 0.00 0.00 +0.146 HD BRANCH 31 33 ATOM 33 C LIG 1 -3.175 -0.351 1.753 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -4.474 -0.014 2.157 0.00 0.00 +0.061 A ATOM 35 C LIG 1 -5.552 -0.852 1.879 0.00 0.00 +0.125 A ATOM 36 F LIG 1 -6.779 -0.507 2.292 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -5.376 -2.034 1.176 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -4.101 -2.371 0.737 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -3.018 -1.527 1.015 0.00 0.00 +0.023 A ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7