REMARK Name = BDB064102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.411 0.080 0.323 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.004 0.451 1.602 0.00 0.00 +0.135 A ATOM 3 F LIG 1 1.118 -0.046 2.141 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -0.749 1.365 2.340 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -1.924 1.898 1.804 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.373 1.506 0.531 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -1.598 0.599 -0.210 0.00 0.00 +0.020 A ENDROOT BRANCH 1 9 ATOM 8 O LIG 1 -0.297 -1.877 -0.901 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.339 -0.925 -0.454 0.00 0.00 +0.250 C ATOM 10 N LIG 1 1.710 -0.771 -0.651 0.00 0.00 -0.288 N ATOM 11 C LIG 1 2.387 -1.849 -1.381 0.00 0.00 +0.184 C ATOM 12 C LIG 1 3.860 -1.794 -1.171 0.00 0.00 +0.151 A ATOM 13 N LIG 1 4.763 -2.687 -1.513 0.00 0.00 -0.132 NA ATOM 14 N LIG 1 5.992 -2.227 -1.091 0.00 0.00 -0.126 NA ATOM 15 C LIG 1 5.823 -1.047 -0.528 0.00 0.00 +0.200 A ATOM 16 N LIG 1 4.494 -0.738 -0.567 0.00 0.00 -0.306 N ATOM 17 C LIG 1 3.788 0.387 0.002 0.00 0.00 +0.144 C ATOM 18 C LIG 1 2.402 0.522 -0.625 0.00 0.00 +0.130 C BRANCH 15 19 ATOM 19 C LIG 1 6.875 -0.269 0.043 0.00 0.00 +0.173 A ATOM 20 O LIG 1 7.816 -0.815 0.880 0.00 0.00 -0.445 OA ATOM 21 C LIG 1 8.679 0.168 1.241 0.00 0.00 +0.171 A ATOM 22 BR LIG 1 10.165 -0.082 2.400 0.00 0.00 -0.008 Br ATOM 23 C LIG 1 8.325 1.355 0.647 0.00 0.00 +0.057 A ATOM 24 C LIG 1 7.171 1.075 -0.126 0.00 0.00 +0.054 A ENDBRANCH 15 19 ENDBRANCH 1 9 BRANCH 6 25 ATOM 25 C LIG 1 -3.642 2.111 -0.033 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -4.487 1.149 -0.856 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -5.298 0.103 -0.180 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -6.048 -0.744 -0.994 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -6.837 -1.756 -0.436 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -6.874 -1.922 0.948 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -6.127 -1.078 1.768 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -6.003 -0.562 -2.454 0.00 0.00 +0.272 A ATOM 33 O LIG 1 -6.656 -1.274 -3.208 0.00 0.00 -0.266 OA ATOM 34 N LIG 1 -5.195 0.449 -2.913 0.00 0.00 -0.242 N ATOM 35 H LIG 1 -5.150 0.584 -3.918 0.00 0.00 +0.192 HD ATOM 36 C LIG 1 -5.340 -0.066 1.209 0.00 0.00 +0.010 A ATOM 37 N LIG 1 -4.452 1.293 -2.148 0.00 0.00 -0.175 NA ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 4