REMARK Name = BDB006317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.210 -4.816 -0.719 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.044 -3.520 -0.004 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.945 -2.411 -0.035 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.405 -1.401 0.763 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.051 -0.162 0.929 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.273 0.045 0.280 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.842 -0.957 -0.508 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.794 -1.880 1.266 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.178 -2.179 -0.682 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.016 -3.169 0.819 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.226 -3.961 1.186 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.143 -0.761 -1.205 0.00 0.00 +0.245 C ATOM 13 N LIG 1 5.044 0.076 -0.583 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.869 0.375 0.365 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 4.379 -1.347 -2.255 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.376 0.298 -1.119 0.00 0.00 +0.100 C ATOM 17 C LIG 1 7.299 -0.889 -0.824 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.906 1.621 -0.592 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.785 2.775 -1.386 0.00 0.00 +0.006 A ATOM 20 C LIG 1 7.235 4.014 -0.924 0.00 0.00 +0.015 A ATOM 21 C LIG 1 7.802 4.113 0.343 0.00 0.00 +0.018 A ATOM 22 BR LIG 1 8.410 5.788 0.973 0.00 0.00 -0.050 Br ATOM 23 C LIG 1 7.920 2.986 1.153 0.00 0.00 +0.015 A ATOM 24 C LIG 1 7.468 1.747 0.689 0.00 0.00 +0.006 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -1.665 -1.142 2.183 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -2.908 -0.601 1.518 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -2.842 0.157 0.341 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.004 0.673 -0.243 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -5.261 0.455 0.340 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -5.323 -0.295 1.523 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -4.163 -0.811 2.108 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -6.483 0.987 -0.282 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -6.784 2.362 -0.349 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -7.924 2.818 -1.029 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -8.797 1.908 -1.623 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.530 0.544 -1.546 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.385 0.090 -0.886 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -5.931 3.398 0.266 0.00 0.00 +0.337 C ATOM 39 O LIG 1 -5.552 4.420 -0.276 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -5.686 3.144 1.562 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 -5.137 3.899 1.857 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8