REMARK Name = BDB050208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.633 -1.601 3.040 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 1.595 -0.993 2.783 0.00 0.00 +0.220 C ATOM 3 N LIG 1 1.418 -0.064 1.745 0.00 0.00 -0.271 N ATOM 4 C LIG 1 0.062 0.436 1.508 0.00 0.00 +0.118 C ATOM 5 C LIG 1 -0.912 -0.752 1.516 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.995 -1.219 2.982 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -1.685 -2.575 3.094 0.00 0.00 +0.075 C ATOM 8 S LIG 1 -3.447 -2.417 2.685 0.00 0.00 -0.139 S ATOM 9 C LIG 1 -3.332 -1.619 1.008 0.00 0.00 +0.127 C ATOM 10 C LIG 1 -4.744 -1.276 0.536 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.063 -2.082 -0.564 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -6.267 -2.013 -1.237 0.00 0.00 +0.024 A ATOM 13 C LIG 1 -7.205 -1.091 -0.781 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -6.921 -0.277 0.327 0.00 0.00 +0.016 A ATOM 15 N LIG 1 -4.021 -2.941 -0.861 0.00 0.00 -0.284 N ATOM 16 H LIG 1 -4.014 -3.629 -1.600 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -5.690 -0.368 0.994 0.00 0.00 +0.025 A ATOM 18 BR LIG 1 -5.418 0.750 2.495 0.00 0.00 -0.050 Br ATOM 19 C LIG 1 -2.952 -2.762 0.003 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -1.911 -3.399 -0.047 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 -2.318 -0.424 0.930 0.00 0.00 +0.053 C ATOM 22 C LIG 1 0.380 -1.218 3.674 0.00 0.00 +0.101 C ENDROOT BRANCH 21 23 ATOM 23 C LIG 1 -2.230 0.182 -0.480 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -2.930 1.367 -0.767 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -2.876 1.940 -2.040 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -2.118 1.337 -3.039 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -2.043 2.113 -4.760 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -1.413 0.167 -2.776 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -1.469 -0.407 -1.503 0.00 0.00 +0.005 A ENDBRANCH 21 23 BRANCH 3 30 ATOM 30 C LIG 1 2.508 0.380 0.918 0.00 0.00 +0.036 A ATOM 31 C LIG 1 3.827 0.373 1.390 0.00 0.00 +0.024 A ATOM 32 C LIG 1 4.896 0.819 0.597 0.00 0.00 +0.010 A ATOM 33 C LIG 1 4.688 1.290 -0.704 0.00 0.00 -0.018 A ATOM 34 C LIG 1 3.372 1.298 -1.181 0.00 0.00 +0.010 A ATOM 35 C LIG 1 2.304 0.852 -0.387 0.00 0.00 +0.024 A BRANCH 33 36 ATOM 36 C LIG 1 5.808 1.754 -1.539 0.00 0.00 -0.018 A ATOM 37 C LIG 1 5.777 3.014 -2.159 0.00 0.00 +0.008 A ATOM 38 C LIG 1 6.840 3.455 -2.952 0.00 0.00 +0.001 A ATOM 39 C LIG 1 7.954 2.640 -3.140 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.005 1.387 -2.535 0.00 0.00 +0.001 A ATOM 41 C LIG 1 6.941 0.949 -1.741 0.00 0.00 +0.008 A ENDBRANCH 33 36 ENDBRANCH 3 30 TORSDOF 3