REMARK Name = BDB043981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.242 2.148 -0.088 0.00 0.00 +0.191 C ATOM 2 C LIG 1 0.106 2.428 0.460 0.00 0.00 +0.283 C ATOM 3 O LIG 1 0.687 3.497 0.412 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 0.559 1.257 1.035 0.00 0.00 -0.279 N ATOM 5 C LIG 1 -0.425 0.196 0.973 0.00 0.00 +0.145 C ATOM 6 C LIG 1 -1.542 0.890 0.261 0.00 0.00 +0.071 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.068 -1.052 0.268 0.00 0.00 -0.022 A ATOM 8 C LIG 1 0.059 -2.284 0.945 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.530 -3.443 0.323 0.00 0.00 +0.015 A ATOM 10 C LIG 1 1.011 -3.381 -0.983 0.00 0.00 +0.018 A ATOM 11 BR LIG 1 1.665 -4.945 -1.817 0.00 0.00 -0.050 Br ATOM 12 C LIG 1 1.016 -2.174 -1.677 0.00 0.00 +0.015 A ATOM 13 C LIG 1 0.544 -1.016 -1.055 0.00 0.00 +0.007 A ENDBRANCH 5 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.805 0.220 -0.086 0.00 0.00 +0.195 C ATOM 15 O LIG 1 -3.295 0.304 -1.206 0.00 0.00 -0.287 OA BRANCH 14 16 ATOM 16 C LIG 1 -3.432 -0.646 0.939 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -3.533 -0.236 2.274 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -4.116 -1.085 3.215 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -4.604 -2.333 2.823 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.521 -2.733 1.489 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -3.941 -1.887 0.543 0.00 0.00 +0.012 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 22 ATOM 22 O LIG 1 -2.044 3.087 -0.666 0.00 0.00 -0.484 OA BRANCH 22 24 ATOM 23 C LIG 1 -3.292 3.476 -2.657 0.00 0.00 +0.051 C ATOM 24 C LIG 1 -1.922 3.104 -2.097 0.00 0.00 +0.168 C ATOM 25 C LIG 1 -0.884 4.139 -2.520 0.00 0.00 +0.051 C ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 4 26 ATOM 26 C LIG 1 1.776 1.169 1.824 0.00 0.00 +0.147 C BRANCH 26 27 ATOM 27 C LIG 1 2.888 0.463 1.098 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.359 -0.772 1.547 0.00 0.00 +0.129 A ATOM 29 F LIG 1 2.834 -1.327 2.649 0.00 0.00 -0.205 F ATOM 30 C LIG 1 4.358 -1.459 0.864 0.00 0.00 +0.051 A ATOM 31 C LIG 1 4.917 -0.915 -0.301 0.00 0.00 +0.058 A ATOM 32 C LIG 1 4.466 0.338 -0.746 0.00 0.00 +0.013 A ATOM 33 C LIG 1 3.461 1.020 -0.054 0.00 0.00 +0.008 A BRANCH 31 34 ATOM 34 C LIG 1 6.004 -1.657 -1.036 0.00 0.00 +0.418 C ATOM 35 F LIG 1 7.217 -1.526 -0.434 0.00 0.00 -0.166 F ATOM 36 F LIG 1 5.768 -2.997 -1.116 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.174 -1.234 -2.320 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 8