REMARK Name = BDB006531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.524 -4.709 0.805 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.278 -3.420 0.101 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.127 -2.270 0.114 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.518 -1.283 -0.664 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.100 -0.014 -0.840 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.329 0.247 -0.224 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.966 -0.731 0.541 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.671 -1.815 -1.136 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.365 -1.984 0.729 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.820 -3.115 -0.690 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.001 -3.962 -1.029 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.275 -0.478 1.202 0.00 0.00 +0.245 C ATOM 13 N LIG 1 5.144 0.346 0.523 0.00 0.00 -0.303 N ATOM 14 H LIG 1 4.893 0.699 -0.389 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 4.540 -1.013 2.271 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.439 0.730 1.078 0.00 0.00 +0.119 C ATOM 17 C LIG 1 7.430 -0.438 1.080 0.00 0.00 +0.034 C BRANCH 16 18 ATOM 18 C LIG 1 7.000 1.940 0.337 0.00 0.00 +0.061 A ATOM 19 N LIG 1 7.017 3.120 1.009 0.00 0.00 -0.257 NA ATOM 20 C LIG 1 7.494 4.210 0.359 0.00 0.00 +0.126 A ATOM 21 C LIG 1 7.952 4.186 -0.946 0.00 0.00 +0.036 A ATOM 22 BR LIG 1 8.597 5.749 -1.776 0.00 0.00 -0.049 Br ATOM 23 C LIG 1 7.921 2.980 -1.633 0.00 0.00 +0.018 A ATOM 24 C LIG 1 7.437 1.842 -0.987 0.00 0.00 +0.026 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -1.601 -1.114 -2.023 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -2.850 -0.638 -1.319 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -4.110 -0.913 -1.871 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -5.277 -0.459 -1.249 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -5.217 0.294 -0.068 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -3.956 0.577 0.476 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -2.788 0.122 -0.143 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -6.445 0.761 0.592 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -6.819 2.118 0.665 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -7.960 2.513 1.382 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -8.762 1.560 2.006 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.423 0.212 1.925 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.276 -0.182 1.229 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -6.045 3.196 0.020 0.00 0.00 +0.337 C ATOM 39 O LIG 1 -5.709 4.241 0.545 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -5.825 2.949 -1.282 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 -5.329 3.732 -1.595 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8