REMARK Name = BDB050199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.383 2.061 0.396 0.00 0.00 +0.015 C ATOM 2 C LIG 1 0.046 0.586 0.817 0.00 0.00 +0.020 C ATOM 3 C LIG 1 -0.961 -0.109 -0.176 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -2.299 0.664 -0.428 0.00 0.00 +0.127 C ATOM 5 C LIG 1 -3.236 0.007 -1.443 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -4.448 -0.295 -0.810 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -5.511 -0.906 -1.447 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -5.355 -1.228 -2.792 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -4.157 -0.925 -3.459 0.00 0.00 +0.016 A ATOM 10 N LIG 1 -4.425 0.105 0.514 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.180 0.002 1.174 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.093 -0.302 -2.790 0.00 0.00 +0.025 A ATOM 13 BR LIG 1 -1.540 0.095 -3.794 0.00 0.00 -0.050 Br ATOM 14 C LIG 1 -3.208 0.678 0.849 0.00 0.00 +0.238 C ATOM 15 O LIG 1 -2.930 1.093 1.965 0.00 0.00 -0.274 OA ATOM 16 S LIG 1 -2.039 2.422 -0.925 0.00 0.00 -0.139 S ATOM 17 C LIG 1 -0.878 2.937 0.359 0.00 0.00 +0.075 C ENDROOT BRANCH 3 18 ATOM 18 C LIG 1 -1.214 -1.584 0.182 0.00 0.00 -0.042 A ATOM 19 C LIG 1 -1.645 -1.983 1.459 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -1.876 -3.331 1.747 0.00 0.00 +0.015 A ATOM 21 C LIG 1 -1.672 -4.295 0.764 0.00 0.00 +0.018 A ATOM 22 BR LIG 1 -1.986 -6.116 1.156 0.00 0.00 -0.050 Br ATOM 23 C LIG 1 -1.233 -3.924 -0.503 0.00 0.00 +0.015 A ATOM 24 C LIG 1 -1.003 -2.577 -0.790 0.00 0.00 +0.005 A ENDBRANCH 3 18 BRANCH 1 25 ATOM 25 C LIG 1 1.417 2.721 1.343 0.00 0.00 +0.125 C BRANCH 25 26 ATOM 26 C LIG 1 1.922 4.061 0.848 0.00 0.00 +0.307 C ATOM 27 O LIG 1 1.854 4.464 -0.303 0.00 0.00 -0.251 OA BRANCH 26 29 ATOM 28 C LIG 1 3.018 6.016 1.519 0.00 0.00 +0.280 C ATOM 29 O LIG 1 2.488 4.742 1.885 0.00 0.00 -0.468 OA ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 2 30 ATOM 30 C LIG 1 1.332 -0.273 1.016 0.00 0.00 +0.106 C BRANCH 30 31 ATOM 31 N LIG 1 2.198 -0.213 -0.157 0.00 0.00 -0.341 N ATOM 32 H LIG 1 1.704 -0.358 -1.039 0.00 0.00 +0.146 HD BRANCH 31 33 ATOM 33 C LIG 1 3.356 -1.017 -0.163 0.00 0.00 +0.063 A ATOM 34 C LIG 1 3.838 -1.514 -1.389 0.00 0.00 +0.144 A ATOM 35 F LIG 1 3.134 -1.284 -2.510 0.00 0.00 -0.204 F ATOM 36 C LIG 1 5.008 -2.262 -1.478 0.00 0.00 +0.040 A ATOM 37 C LIG 1 5.747 -2.516 -0.326 0.00 0.00 +0.003 A ATOM 38 C LIG 1 5.311 -2.010 0.898 0.00 0.00 +0.002 A ATOM 39 C LIG 1 4.131 -1.258 0.976 0.00 0.00 +0.026 A ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7