REMARK Name = BDB006411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.174 -5.739 -1.299 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.166 -4.340 -1.665 0.00 0.00 -0.025 A ATOM 3 C LIG 1 0.696 -3.203 -1.573 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -0.018 -2.088 -2.024 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.554 -0.806 -2.071 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.876 -0.656 -1.639 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.607 -1.751 -1.169 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.279 -2.534 -2.368 0.00 0.00 -0.342 N ATOM 9 C LIG 1 2.029 -3.029 -1.147 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.371 -3.888 -2.164 0.00 0.00 +0.090 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 4.013 -1.610 -0.699 0.00 0.00 +0.245 C ATOM 12 N LIG 1 4.349 -0.393 -0.146 0.00 0.00 -0.305 N ATOM 13 H LIG 1 3.605 0.240 0.113 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 4.790 -2.554 -0.779 0.00 0.00 -0.270 OA BRANCH 12 15 ATOM 15 C LIG 1 5.657 -0.162 0.445 0.00 0.00 +0.100 C ATOM 16 C LIG 1 6.742 -0.004 -0.626 0.00 0.00 +0.033 C BRANCH 15 17 ATOM 17 C LIG 1 5.589 1.043 1.370 0.00 0.00 -0.027 A ATOM 18 C LIG 1 5.656 0.859 2.760 0.00 0.00 +0.006 A ATOM 19 C LIG 1 5.574 1.949 3.630 0.00 0.00 +0.015 A ATOM 20 C LIG 1 5.417 3.234 3.115 0.00 0.00 +0.018 A ATOM 21 BR LIG 1 5.303 4.709 4.291 0.00 0.00 -0.050 Br ATOM 22 C LIG 1 5.339 3.438 1.740 0.00 0.00 +0.015 A ATOM 23 C LIG 1 5.421 2.346 0.872 0.00 0.00 +0.006 A ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 7 11 BRANCH 8 24 ATOM 24 C LIG 1 -2.353 -1.716 -2.926 0.00 0.00 +0.157 C BRANCH 24 25 ATOM 25 C LIG 1 -2.975 -0.787 -1.909 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -3.133 0.573 -2.208 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -3.725 1.442 -1.285 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -4.187 0.973 -0.046 0.00 0.00 -0.017 A ATOM 29 C LIG 1 -4.038 -0.391 0.243 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -3.447 -1.261 -0.678 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 -4.795 1.890 0.930 0.00 0.00 -0.004 A ATOM 32 C LIG 1 -6.019 2.554 0.712 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -6.513 3.483 1.641 0.00 0.00 +0.015 A ATOM 34 C LIG 1 -5.810 3.739 2.816 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -4.612 3.075 3.063 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.109 2.164 2.129 0.00 0.00 +0.009 A BRANCH 32 37 ATOM 37 C LIG 1 -6.842 2.329 -0.491 0.00 0.00 +0.337 C ATOM 38 O LIG 1 -7.300 3.197 -1.212 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 -7.126 1.028 -0.666 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 -7.685 1.005 -1.469 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 8