REMARK Name = BDB050209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.024 -3.896 -0.110 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -1.058 -3.144 0.032 0.00 0.00 +0.220 C ATOM 3 N LIG 1 -1.099 -1.747 -0.004 0.00 0.00 -0.271 N ATOM 4 C LIG 1 0.113 -0.977 -0.301 0.00 0.00 +0.118 C ATOM 5 C LIG 1 1.444 -1.583 0.196 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.479 -3.049 -0.256 0.00 0.00 +0.013 C ATOM 7 C LIG 1 2.746 -3.796 0.156 0.00 0.00 +0.075 C ATOM 8 S LIG 1 4.227 -3.092 -0.600 0.00 0.00 -0.139 S ATOM 9 C LIG 1 4.066 -1.338 -0.033 0.00 0.00 +0.127 C ATOM 10 C LIG 1 5.239 -0.535 -0.594 0.00 0.00 +0.013 A ATOM 11 C LIG 1 6.055 -0.126 0.469 0.00 0.00 +0.039 A ATOM 12 C LIG 1 7.199 0.630 0.307 0.00 0.00 +0.024 A ATOM 13 C LIG 1 7.552 0.992 -0.991 0.00 0.00 +0.003 A ATOM 14 C LIG 1 6.763 0.585 -2.079 0.00 0.00 +0.016 A ATOM 15 N LIG 1 5.558 -0.586 1.675 0.00 0.00 -0.284 N ATOM 16 H LIG 1 5.970 -0.427 2.582 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 5.606 -0.184 -1.887 0.00 0.00 +0.025 A ATOM 18 BR LIG 1 4.638 -0.709 -3.425 0.00 0.00 -0.050 Br ATOM 19 C LIG 1 4.388 -1.308 1.499 0.00 0.00 +0.238 C ATOM 20 O LIG 1 3.742 -1.804 2.410 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 2.655 -0.739 -0.333 0.00 0.00 +0.053 C ATOM 22 C LIG 1 0.281 -3.764 0.361 0.00 0.00 +0.101 C ENDROOT BRANCH 21 23 ATOM 23 C LIG 1 2.544 0.739 0.079 0.00 0.00 -0.042 A ATOM 24 C LIG 1 2.628 1.740 -0.905 0.00 0.00 +0.005 A ATOM 25 C LIG 1 2.540 3.091 -0.563 0.00 0.00 +0.015 A ATOM 26 C LIG 1 2.362 3.457 0.767 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 2.244 5.285 1.232 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 2.267 2.484 1.757 0.00 0.00 +0.015 A ATOM 29 C LIG 1 2.356 1.132 1.414 0.00 0.00 +0.005 A ENDBRANCH 21 23 BRANCH 3 30 ATOM 30 C LIG 1 -2.363 -1.044 -0.051 0.00 0.00 +0.036 A ATOM 31 C LIG 1 -3.523 -1.587 0.509 0.00 0.00 +0.025 A ATOM 32 C LIG 1 -4.742 -0.890 0.491 0.00 0.00 +0.025 A ATOM 33 C LIG 1 -4.862 0.388 -0.070 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -3.703 0.925 -0.638 0.00 0.00 +0.025 A ATOM 35 C LIG 1 -2.479 0.231 -0.621 0.00 0.00 +0.025 A BRANCH 33 36 ATOM 36 N LIG 1 -6.104 1.038 -0.071 0.00 0.00 -0.326 N ATOM 37 C LIG 1 -6.272 2.228 -0.931 0.00 0.00 +0.133 C ATOM 38 C LIG 1 -7.750 2.649 -0.961 0.00 0.00 +0.178 C ATOM 39 O LIG 1 -8.245 2.913 0.362 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -8.134 1.729 1.168 0.00 0.00 +0.178 C ATOM 41 C LIG 1 -6.677 1.250 1.282 0.00 0.00 +0.133 C ENDBRANCH 33 36 ENDBRANCH 3 30 TORSDOF 3