REMARK Name = BDB011762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.454 0.695 0.219 0.00 0.00 +0.177 C ATOM 2 C LIG 1 1.385 0.035 -0.780 0.00 0.00 +0.242 C ATOM 3 O LIG 1 1.845 0.695 -1.721 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.678 -1.304 -0.573 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.079 -2.117 0.452 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.279 -2.039 0.858 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.724 -2.921 1.874 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.110 -3.868 2.465 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.423 -3.962 2.052 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.289 -1.158 0.311 0.00 0.00 -0.267 N ATOM 11 C LIG 1 -2.556 -1.707 0.031 0.00 0.00 +0.226 C ATOM 12 O LIG 1 -2.676 -2.923 -0.179 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 1.894 -3.103 1.059 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.932 0.181 -0.132 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -3.840 -0.820 0.022 0.00 0.00 +0.048 C ATOM 16 C LIG 1 -3.937 0.167 -1.165 0.00 0.00 +0.019 C ATOM 17 C LIG 1 -5.260 0.954 -1.121 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -6.441 -0.018 -1.236 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -6.405 -1.013 -0.069 0.00 0.00 -0.009 C ATOM 20 C LIG 1 -6.511 -0.248 1.257 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -5.330 0.724 1.392 0.00 0.00 -0.009 C ATOM 22 C LIG 1 -5.350 1.714 0.214 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.074 -1.781 -0.106 0.00 0.00 +0.019 C ATOM 24 C LIG 1 -4.013 -0.072 1.369 0.00 0.00 +0.019 C ENDBRANCH 11 15 BRANCH 1 26 ATOM 25 C LIG 1 0.012 3.044 0.905 0.00 0.00 +0.230 C ATOM 26 N LIG 1 0.570 2.144 0.032 0.00 0.00 -0.301 N ATOM 27 H LIG 1 1.057 2.456 -0.806 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -0.604 2.689 1.909 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 0.252 4.527 0.546 0.00 0.00 +0.137 C ATOM 30 C LIG 1 1.429 5.023 1.383 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -0.914 6.684 0.516 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -1.010 5.257 0.766 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -1.323 5.082 1.724 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 4 34 ATOM 34 C LIG 1 2.719 -1.877 -1.429 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 4.201 -1.648 -1.099 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.167 -2.249 -1.985 0.00 0.00 -0.010 A ATOM 37 C LIG 1 6.551 -2.074 -1.726 0.00 0.00 -0.016 A ATOM 38 C LIG 1 7.521 -2.647 -2.566 0.00 0.00 +0.023 A ATOM 39 C LIG 1 7.144 -3.401 -3.672 0.00 0.00 +0.018 A ATOM 40 C LIG 1 5.803 -3.592 -3.958 0.00 0.00 +0.016 A ATOM 41 BR LIG 1 8.464 -4.163 -4.788 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 6.961 -1.322 -0.625 0.00 0.00 +0.012 A ATOM 43 C LIG 1 6.029 -0.739 0.229 0.00 0.00 +0.046 A ATOM 44 C LIG 1 4.832 -3.023 -3.127 0.00 0.00 +0.010 A ATOM 45 C LIG 1 4.658 -0.890 0.009 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 3.719 -0.340 0.838 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 4.149 0.436 1.948 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 7